GENERAL INFO

Title: Parathion_CONF120_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381687
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 1.913976
P2 O3 1.632594
P2 O4 1.592102
P2 O5 1.581230
O3 C9 1.367690
O4 C10 1.443974
O5 C11 1.450074
O6 N8 1.208667
O7 N8 1.209099
N8 C14 1.452178
C9 C13 1.387910
C9 C12 1.387975
C10 C17 1.506109
C10 H20 1.089245
C10 H19 1.090876
C11 H22 1.091109
C11 H21 1.089128
C11 C18 1.506485
C12 H23 1.081062
C12 C15 1.382344
C13 C16 1.381912
C13 H24 1.081632
C14 C15 1.387544
C14 C16 1.387747
C15 H25 1.080290
C16 H26 1.080250
C17 H28 1.090021
C17 H29 1.090722
C17 H27 1.090983
C18 H31 1.090205
C18 H30 1.091540
C18 H32 1.090449

Solvation input

CPCM Dielectric -0.02433212Eh

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 -1560.04636387 Eh
Nuclear Repulsion 1694.82574291 Eh
Electronic Energy -3254.87210678 Eh
One Electron Energy -5511.53250178 Eh
Two Electron Energy 2256.66039500 Eh
Potential Energy -3115.28793350 Eh
Kinetic Energy 1555.24156962 Eh
Virial Ratio 2.00308942
Dispersion correction -0.016216898 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.29381 13.34306 -1.95075
y -2.39352 1.09561 -1.29791
z 12.35229 -10.64696 1.70533
μ [Debye] 7.36601

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04636387 Eh
Final Single Point Energy -1560.06258077
CPCM Dielectric -0.02433212 Eh
Nuclear Repulsion 1694.82574291 Eh
Dispersion correction -0.016216898 Eh

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