GENERAL INFO

Title: Methamidophos_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382228
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 2.086693
S1 C6 1.818482
P2 O3 1.603652
P2 O4 1.486087
P2 N5 1.649894
O3 C7 1.429506
N5 H8 1.011924
N5 H9 1.012727
C6 H11 1.087130
C6 H12 1.087226
C6 H10 1.087851
C7 H14 1.090488
C7 H13 1.086729
C7 H15 1.090418

Solvation input

CPCM Dielectric -0.03759953Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1025.95040824 Eh
Nuclear Repulsion 520.47671171 Eh
Electronic Energy -1546.42711994 Eh
One Electron Energy -2448.43533591 Eh
Two Electron Energy 902.00821597 Eh
Potential Energy -2049.16574744 Eh
Kinetic Energy 1023.21533920 Eh
Virial Ratio 2.00267301
Dispersion correction -0.004707697 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.32300 0.20284 -1.12016
y -7.53346 5.49195 -2.04151
z 3.32392 -1.45975 1.86417
μ [Debye] 7.58191

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.95040824 Eh
Final Single Point Energy -1025.95511594
CPCM Dielectric -0.03759953 Eh
Nuclear Repulsion 520.47671171 Eh
Dispersion correction -0.004707697 Eh

Report data Creative Commons License
This HTML file Creative Commons License