GENERAL INFO

Title: Parathion_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381673
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 1.913301
P2 O5 1.592538
P2 O4 1.586649
P2 O3 1.622158
O3 C9 1.361793
O4 C10 1.447324
O5 C11 1.443353
O6 N8 1.209304
O7 N8 1.209526
N8 C14 1.448722
C9 C13 1.391437
C9 C12 1.392130
C10 H19 1.091960
C10 C17 1.505871
C10 H20 1.088932
C11 C18 1.508098
C11 H21 1.088767
C11 H22 1.091612
C12 C15 1.379235
C12 H23 1.081812
C13 H24 1.079110
C13 C16 1.382789
C14 C16 1.385727
C14 C15 1.388187
C15 H25 1.080450
C16 H26 1.080303
C17 H27 1.090659
C17 H28 1.090137
C17 H29 1.089486
C18 H31 1.090063
C18 H32 1.090689
C18 H30 1.090537

Solvation input

CPCM Dielectric -0.02319650Eh

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 -1560.04675401 Eh
Nuclear Repulsion 1672.49641337 Eh
Electronic Energy -3232.54316738 Eh
One Electron Energy -5466.82709621 Eh
Two Electron Energy 2234.28392883 Eh
Potential Energy -3115.28273351 Eh
Kinetic Energy 1555.23597950 Eh
Virial Ratio 2.00309328
Dispersion correction -0.015036522 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.71861 12.78123 -1.93738
y -2.23063 1.69004 -0.54059
z 4.89855 -3.96151 0.93704
μ [Debye] 5.64011

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04675401 Eh
Final Single Point Energy -1560.06179053
CPCM Dielectric -0.0231965 Eh
Nuclear Repulsion 1672.49641337 Eh
Dispersion correction -0.015036522 Eh

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