GENERAL INFO

Title: Methamidophos_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382243
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 P2 2.098902
S1 C6 1.816339
P2 O3 1.608620
P2 O4 1.470207
P2 N5 1.654789
O3 C7 1.421248
N5 H9 1.005793
N5 H8 1.005962
C6 H11 1.088399
C6 H12 1.087750
C6 H10 1.087945
C7 H14 1.090434
C7 H13 1.087371
C7 H15 1.092382

Total SCF energy

Value Units
Total Energy -1025.93171434 Eh
Nuclear Repulsion 520.64164720 Eh
Electronic Energy -1546.57336154 Eh
One Electron Energy -2448.52042319 Eh
Two Electron Energy 901.94706165 Eh
Potential Energy -2049.18661321 Eh
Kinetic Energy 1023.25489887 Eh
Virial Ratio 2.00261598
Dispersion correction -0.004709799 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.81725 0.34532 -0.47194
y -7.51464 6.21066 -1.30398
z 3.48892 -2.16980 1.31912
μ [Debye] 4.86485

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.93171434 Eh
Final Single Point Energy -1025.93642414
Nuclear Repulsion 520.6416472 Eh
Dispersion correction -0.004709799 Eh

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