GENERAL INFO

Title: Parathion_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381663
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 1.917735
P2 O3 1.625862
P2 O4 1.585548
P2 O5 1.588184
O3 C9 1.368276
O4 C10 1.445564
O5 C11 1.443881
O6 N8 1.208583
O7 N8 1.208725
N8 C14 1.452348
C9 C12 1.387496
C9 C13 1.387496
C10 H20 1.091597
C10 H19 1.088812
C10 C17 1.506360
C11 C18 1.507985
C11 H21 1.091801
C11 H22 1.088650
C12 C15 1.382201
C12 H23 1.081188
C13 C16 1.382329
C13 H24 1.081432
C14 C16 1.387170
C14 C15 1.387443
C15 H25 1.080167
C16 H26 1.080210
C17 H29 1.089981
C17 H28 1.089351
C17 H27 1.090814
C18 H31 1.089983
C18 H32 1.090749
C18 H30 1.090902

Solvation input

CPCM Dielectric -0.02208781Eh

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 -1560.04748696 Eh
Nuclear Repulsion 1668.53823632 Eh
Electronic Energy -3228.58572328 Eh
One Electron Energy -5459.43323519 Eh
Two Electron Energy 2230.84751190 Eh
Potential Energy -3115.30643598 Eh
Kinetic Energy 1555.25894901 Eh
Virial Ratio 2.00307893
Dispersion correction -0.014685647 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.17822 23.32903 -2.84918
y -0.94372 0.91717 -0.02655
z 0.71917 0.22202 0.94118
μ [Debye] 7.62725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04748696 Eh
Final Single Point Energy -1560.06217261
CPCM Dielectric -0.02208781 Eh
Nuclear Repulsion 1668.53823632 Eh
Dispersion correction -0.014685647 Eh

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