GENERAL INFO

Title: Parathion_CONF121_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381686
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H14NO5PS
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 1.913712
P2 O3 1.631518
P2 O4 1.591130
P2 O5 1.580812
O3 C9 1.366920
O4 C10 1.443450
O5 C11 1.450479
O6 N8 1.208684
O7 N8 1.208899
N8 C14 1.452324
C9 C13 1.387890
C9 C12 1.388190
C10 C17 1.506149
C10 H20 1.089280
C10 H19 1.091151
C11 H22 1.091121
C11 H21 1.089138
C11 C18 1.506292
C12 H23 1.081021
C12 C15 1.382309
C13 C16 1.382241
C13 H24 1.081749
C14 C15 1.387390
C14 C16 1.387660
C15 H25 1.080242
C16 H26 1.080303
C17 H27 1.090193
C17 H28 1.090909
C17 H29 1.091157
C18 H30 1.089955
C18 H32 1.091216
C18 H31 1.090251

Solvation input

CPCM Dielectric -0.02424456Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.04639320 Eh
Nuclear Repulsion 1692.53453234 Eh
Electronic Energy -3252.58092553 Eh
One Electron Energy -5506.94430796 Eh
Two Electron Energy 2254.36338243 Eh
Potential Energy -3115.28960986 Eh
Kinetic Energy 1555.24321666 Eh
Virial Ratio 2.00308838
Dispersion correction -0.016139568 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.40404 13.44231 -1.96173
y -2.21926 0.99376 -1.22550
z 12.25226 -10.52295 1.72931
μ [Debye] 7.34079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.0463932 Eh
Final Single Point Energy -1560.06253277
CPCM Dielectric -0.02424456 Eh
Nuclear Repulsion 1692.53453234 Eh
Dispersion correction -0.016139568 Eh

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