GENERAL INFO

Title: Parathion_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381660
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 1.916597
P2 O3 1.626674
P2 O4 1.586437
P2 O5 1.588331
O3 C9 1.369277
O4 C10 1.446339
O5 C11 1.443513
O6 N8 1.208812
O7 N8 1.208651
N8 C14 1.452369
C9 C12 1.387447
C9 C13 1.387807
C10 H20 1.092180
C10 H19 1.089353
C10 C17 1.506356
C11 C18 1.507905
C11 H21 1.091755
C11 H22 1.088573
C12 C15 1.382211
C12 H23 1.081622
C13 C16 1.382485
C13 H24 1.081430
C14 C16 1.387134
C14 C15 1.387514
C15 H25 1.080389
C16 H26 1.080327
C17 H28 1.090479
C17 H27 1.089916
C17 H29 1.090777
C18 H32 1.090148
C18 H30 1.090675
C18 H31 1.090643

Solvation input

CPCM Dielectric -0.02268776Eh

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 -1560.04796309 Eh
Nuclear Repulsion 1669.34081868 Eh
Electronic Energy -3229.38878177 Eh
One Electron Energy -5461.04261262 Eh
Two Electron Energy 2231.65383086 Eh
Potential Energy -3115.29759014 Eh
Kinetic Energy 1555.24962705 Eh
Virial Ratio 2.00308525
Dispersion correction -0.014807528 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.42672 23.52995 -2.89677
y -0.68275 0.67945 -0.00330
z 0.63931 0.32907 0.96839
μ [Debye] 7.76354

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04796309 Eh
Final Single Point Energy -1560.06277062
CPCM Dielectric -0.02268776 Eh
Nuclear Repulsion 1669.34081868 Eh
Dispersion correction -0.014807528 Eh

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