GENERAL INFO

Title: Methamidophos_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382247
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 2.098121
S1 C6 1.817126
P2 O4 1.475309
P2 O3 1.605206
P2 N5 1.652005
O3 C7 1.423425
N5 H8 1.005161
N5 H9 1.005475
C6 H11 1.087610
C6 H12 1.086378
C6 H10 1.087679
C7 H14 1.090357
C7 H13 1.087320
C7 H15 1.092319

Total SCF energy

Value Units
Total Energy -1025.93301933 Eh
Nuclear Repulsion 518.26672785 Eh
Electronic Energy -1544.19974718 Eh
One Electron Energy -2443.98304965 Eh
Two Electron Energy 899.78330246 Eh
Potential Energy -2049.19278356 Eh
Kinetic Energy 1023.25976423 Eh
Virial Ratio 2.00261249
Dispersion correction -0.004205916 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.05082 1.70057 -0.35025
y -0.64376 0.47787 -0.16589
z -0.90766 1.71443 0.80677
μ [Debye] 2.27496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.93301933 Eh
Final Single Point Energy -1025.93722525
Nuclear Repulsion 518.26672785 Eh
Dispersion correction -0.004205916 Eh

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