GENERAL INFO

Title: Parathion_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381659
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 1.913133
P2 O5 1.586911
P2 O4 1.590560
P2 O3 1.623158
O3 C9 1.359904
O4 C10 1.445613
O5 C11 1.443811
O6 N8 1.209460
O7 N8 1.209456
N8 C14 1.447942
C9 C12 1.391266
C9 C13 1.392482
C10 H20 1.091599
C10 C17 1.506811
C10 H19 1.089286
C11 H22 1.088469
C11 H21 1.091660
C11 C18 1.508192
C12 C15 1.383216
C12 H23 1.079302
C13 C16 1.378428
C13 H24 1.081701
C14 C16 1.388360
C14 C15 1.385775
C15 H25 1.080344
C16 H26 1.080236
C17 H29 1.090288
C17 H27 1.090668
C17 H28 1.089828
C18 H32 1.090375
C18 H31 1.090143
C18 H30 1.090827

Solvation input

CPCM Dielectric -0.02302889Eh

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 -1560.04613946 Eh
Nuclear Repulsion 1664.75424555 Eh
Electronic Energy -3224.80038501 Eh
One Electron Energy -5451.35627669 Eh
Two Electron Energy 2226.55589168 Eh
Potential Energy -3115.28710850 Eh
Kinetic Energy 1555.24096904 Eh
Virial Ratio 2.00308966
Dispersion correction -0.014817997 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.87681 18.67291 -2.20390
y 1.54165 -1.44170 0.09996
z 10.32534 -9.40935 0.91599
μ [Debye] 6.07176

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04613946 Eh
Final Single Point Energy -1560.06095745
CPCM Dielectric -0.02302889 Eh
Nuclear Repulsion 1664.75424555 Eh
Dispersion correction -0.014817997 Eh

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