GENERAL INFO

Title: Parathion-methyl_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381721
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H10NO5PS
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 1.914712
P2 O5 1.589220
P2 O3 1.624326
P2 O4 1.588623
O3 C9 1.374762
O4 C15 1.433907
O5 C16 1.433467
O6 N8 1.209891
O7 N8 1.209486
N8 C12 1.451206
C9 C11 1.387217
C9 C10 1.387383
C10 H17 1.081135
C10 C13 1.382126
C11 C14 1.382230
C11 H18 1.081043
C12 C13 1.387230
C12 C14 1.387749
C13 H19 1.080031
C14 H20 1.080083
C15 H22 1.089374
C15 H23 1.085982
C15 H21 1.089477
C16 H24 1.086203
C16 H25 1.089496
C16 H26 1.089053

Solvation input

CPCM Dielectric -0.02590337Eh

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 -1481.39360902 Eh
Nuclear Repulsion 1398.29796291 Eh
Electronic Energy -2879.69157193 Eh
One Electron Energy -4815.18436621 Eh
Two Electron Energy 1935.49279429 Eh
Potential Energy -2958.41110319 Eh
Kinetic Energy 1477.01749418 Eh
Virial Ratio 2.00296281
Dispersion correction -0.010856990 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.08907 9.26165 -2.82742
y 0.74157 -0.51506 0.22651
z -1.73772 0.68728 -1.05044
μ [Debye] 7.68827

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.39360902 Eh
Final Single Point Energy -1481.40446601
CPCM Dielectric -0.02590337 Eh
Nuclear Repulsion 1398.29796291 Eh
Dispersion correction -0.010856990 Eh

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