| Chapter 31. Electrostatic Potential Charges (ESP) | ||
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Part II. AMPAC™ 10 Examples |  |
| Chapter 31. Electrostatic Potential Charges (ESP) | ||
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Part II. AMPAC™ 10 Examples | |
Table of Contents
Methanol using the MNDO model is computed with several ESP options on the common keyword line.
mndo rhf singlet esp t=auto truste symavg sto6g Methanol ESP STO6G H 0.000000 0 0.000000 0 0.000000 0 0 0 0 C 1.094000 1 0.000000 0 0.000000 0 1 0 0 O 1.425000 1 107.000000 1 0.000000 0 2 1 0 H 0.945000 1 108.500000 1 180.000000 1 3 2 1 H 1.094000 1 107.000000 1 -60.000000 1 2 3 4 H 1.094000 1 107.000000 1 60.000000 1 2 3 4 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2011-08-31-12-49-32-0000000DB0-win64
User Info: John Millam, Nahum,
SUMMARY OF MNDO CALCULATION
Aug-31-2011
AMPAC Version 10.0.1
Presented by:
Semichem, Inc.
www.semichem.com
FORMULA: C1H4O1
Methanol
ESP STO6G
GEOMETRY OPTIMIZED : ENERGY MINIMIZED
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = -57.354085 kcal
= -240.026847 kJ
ELECTRONIC ENERGY = -1079.569556 eV
CORE-CORE REPULSION = 572.058012 eV
TOTAL ENERGY = -507.511543 eV
GRADIENT NORM = 0.105459
RMS GRADIENT NORM = 0.030443
UNSTABLE MODE(S) = 0 ( ESTIMATE )
IONIZATION POTENTIAL = 11.415002 eV
HOMO-LUMO GAP = 15.204817 eV
DIPOLE = 1.479060 debyes
MOLECULAR WEIGHT = 32.042000
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 7 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 12
COMPUTATION TIME = 0.20 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
MNDO RHF SINGLET ESP T=AUTO TRUSTE SYMAVG STO6G
Methanol
ESP STO6G
H 0.000000 0 0.000000 0 0.000000 0 0 0 0 0.0161 
C 1.114964 1 0.000000 0 0.000000 0 1 0 0 0.1928
O 1.390658 1 108.078001 1 0.000000 0 2 1 0 -0.3291
H 0.946542 1 111.587140 1 180.000000 1 3 2 1 0.1803
H 1.119107 1 112.312290 1 -60.585897 1 2 3 4 -0.0300
H 1.119107 1 112.312290 1 60.585897 1 2 3 4 -0.0300
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2011-08-31-12-49-32-0000000DB0-win64
User Info: John Millam, Nahum,
*******************************************************************************
MNDO CALCULATION RESULTS
*******************************************************************************
* AMPAC Version 10.0.1
* Presented by:
*
* Semichem, Inc.
* www.semichem.com
*
* MNDO - THE MNDO HAMILTONIAN TO BE USED
* RHF - RESTRICTED HARTREE-FOCK CALCULATION
* TRUSTE - MINIMIZE ENERGY USING TRUST REGION METHOD
* T=AUTO - AUTOMATIC DETERMINATION OF ALLOWED TIME
* ESP - ELECTROSTATIC POTENTIAL CALCULATION
* SYMAVG - AVERAGE SYMMETRY EQUIVALENT ESP CHARGES
* STO6G - DEORTHOGONALIZE ORBITALS IN STO-6G BASIS
* SINGLET - IS THE REQUIRED SPIN MULTIPLICITY
*******************************************************************************
MNDO RHF SINGLET ESP T=AUTO TRUSTE SYMAVG STO6G
Methanol
ESP STO6G
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 H
2 C 1.09400 * 1
3 O 1.42500 * 107.00000 * 2 1
4 H 0.94500 * 108.50000 * 180.00000 * 3 2 1
5 H 1.09400 * 107.00000 * -60.00000 * 2 3 4
6 H 1.09400 * 107.00000 * 60.00000 * 2 3 4
MOLECULAR POINT GROUP SYMMETRY CRITERIA
Cs 0.10000000
SINGLET STATE CALCULATION
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 7
** REFERENCES TO PARAMETERS **
H (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
C (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
O (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
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* External Contributors *
-------------------------
Electrostatic Potential Charge Calculation:
-------------------------------------------
The ESP charge method was contributed by Brent B. Besler (Wayne State
University) and Kenneth D. Merz (Penn State University).
CARTESIAN COORDINATES
ATOM X Y Z
1 H 0.00000000 0.00000000 0.00000000
2 C 1.09400000 0.00000000 0.00000000
3 O 1.51062968 1.36273428 0.00000000
4 H 2.45530585 1.38747149 0.00000000
5 H 1.50072533 -0.45881778 -0.90603353
6 H 1.50072533 -0.45881778 0.90603353
STANDARD DEVIATION ON ENERGY (KCAL) 0.00000055520
STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.00009841 0.00010918 0.00009144
MNDO RHF SINGLET ESP T=AUTO TRUSTE SYMAVG STO6G
Methanol
ESP STO6G
GEOMETRY OPTIMIZED : ENERGY MINIMIZED
SCF FIELD WAS ACHIEVED
MNDO CALCULATION
VERSION 10.0.1
Aug-31-2011
FINAL HEAT OF FORMATION = -57.354085 kcal
= -240.026847 kJ
ELECTRONIC ENERGY = -1079.569556 eV
CORE-CORE REPULSION = 572.058012 eV
TOTAL ENERGY = -507.511543 eV
GRADIENT NORM = 0.105459
RMS GRADIENT NORM = 0.030443
UNSTABLE MODE(S) = 0 ( ESTIMATE )
IONIZATION POTENTIAL = 11.415002 eV
HOMO-LUMO GAP = 15.204817 eV
MOLECULAR WEIGHT = 32.042000
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 7 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 12
SCF CALCULATIONS = 7
COMPUTATION TIME = 0.19 SECONDS
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 H
2 C 1.11496 * 1
3 O 1.39066 * 108.07800 * 2 1
4 H 0.94654 * 111.58714 * 180.00000 * 3 2 1
5 H 1.11911 * 112.31229 * -60.58590 * 2 3 4
6 H 1.11911 * 112.31229 * 60.58590 * 2 3 4
MOLECULAR POINT GROUP SYMMETRY CRITERIA
Cs 0.10000000
RHF EIGENVALUES
-41.93366 -27.81197 -18.66532 -15.39933 -15.31487 -12.81818
-11.41500 3.78981 3.93566 4.69959 5.00626 6.75555
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM CHARGE ATOM ELECTRON DENSITY
1 H 0.0161 0.9839
2 C 0.1928 3.8072
3 O -0.3291 6.3291
4 H 0.1803 0.8197
5 H -0.0300 1.0300
6 H -0.0300 1.0300
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. 0.322 -0.732 0.000 0.800
HYBRID 0.631 -0.399 0.000 0.746
SUM 0.953 -1.131 0.000 1.479
CARTESIAN COORDINATES
ATOM X Y Z
1 H 0.00000000 0.00000000 0.00000000
2 C 1.11496358 0.00000000 0.00000000
3 O 1.54650069 1.32200813 0.00000000
4 H 2.49126828 1.37994386 0.00000000
5 H 1.46648332 -0.56168231 -0.90185805
6 H 1.46648332 -0.56168231 0.90185805
ATOMIC ORBITAL ELECTRON POPULATIONS
0.98392 1.22135 0.91613 0.78148 0.88826 1.81752
1.23477 1.31288 1.96394 0.81966 1.03004 1.03004
ELECTROSTATIC POTENTIAL CHARGES
CHARGE ON SYSTEM = 0.0000
ATOM CHARGE SCALED CHARGE 
1 H 0.0284 0.0403
2 C 0.1978 0.2813
3 O -0.4802 -0.6828
4 H 0.3060 0.4352
5 H -0.0259 -0.0368
6 H -0.0262 -0.0372
THE NUMBER OF POINTS IS: 427 
THE RMS DEVIATION IS: 0.9229
THE RRMS DEVIATION IS: 0.1354
DIPOLE MOMENT EVALUATED FROM THE POINT CHARGES
X Y Z TOTAL
0.7879 -0.8800 -0.0012 1.1812
ELECTROSTATIC POTENTIAL CHARGES AVERAGED FOR
SYMMETRY EQUIVALENT ATOMS 
ATOM CHARGE SCALED CHARGE
1 H 0.0284 0.0403
2 C 0.1978 0.2813
3 O -0.4802 -0.6828
4 H 0.3060 0.4352
5 H -0.0260 -0.0370
6 H -0.0260 -0.0370
TIME TO CALCULATE ESP: 0.03 SECONDS 
ELAPSED WALL CLOCK TIME : 0.24 SECONDS
FULL COMPUTATION TIME : 0.23 SECONDS
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This table lists the Coulson charges predicted by AMPAC based on its analysis of the final density matrix. |
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This table presents the ESP charges. Note that since MNDO was used as the model, the charges were scaled by 1.422. This is the column labeled “SCALED CHARGE”. |
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This line is a count of the number of points on the Connolly surface used in this calculation. |
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As called for by the SYMAVG keyword, the charges of symmetrically related atoms are averaged to account for the asymmetry of the surface. |
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The user should be aware that an ESP calculation can be quite expensive computationally. In many cases, virtually all of the CPU time required for the entire job is spent in the ESP routines. STO3G can be used in place of STO6G for a faster (but less accurate) charges. |
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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| Chapter 30. Simulated Annealing Search for Multiple Minima (ANNEAL) |  |
Chapter 32. Natural Bond Orbital Analysis (NBO) |