GENERAL INFO

Title: Methamidophos_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382245
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C2H8NO2PS
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C6 1.818243
S1 P2 2.088971
P2 O4 1.472802
P2 O3 1.605019
P2 N5 1.674767
O3 C7 1.416240
N5 H8 1.008526
N5 H9 1.010682
C6 H12 1.085436
C6 H10 1.087503
C6 H11 1.086032
C7 H13 1.091369
C7 H15 1.092035
C7 H14 1.087913

Total SCF energy

Value Units
Total Energy -1025.93114546 Eh
Nuclear Repulsion 518.99435279 Eh
Electronic Energy -1544.92549825 Eh
One Electron Energy -2445.34677356 Eh
Two Electron Energy 900.42127531 Eh
Potential Energy -2049.19074349 Eh
Kinetic Energy 1023.25959803 Eh
Virial Ratio 2.00261082
Dispersion correction -0.004173623 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.19644 0.49878 0.30234
y -4.05638 3.39839 -0.65799
z 0.82866 0.13488 0.96355
μ [Debye] 3.06366

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.93114546 Eh
Final Single Point Energy -1025.93531908
Nuclear Repulsion 518.99435279 Eh
Dispersion correction -0.004173623 Eh

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