GENERAL INFO

Title: Parathion_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381670
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 1.911791
P2 O4 1.582725
P2 O5 1.588392
P2 O3 1.637843
O3 C9 1.358253
O4 C10 1.451546
O5 C11 1.444692
O6 N8 1.209239
O7 N8 1.209269
N8 C14 1.448846
C9 C12 1.390515
C9 C13 1.390916
C10 H20 1.090653
C10 C17 1.506200
C10 H19 1.088851
C11 H22 1.091606
C11 C18 1.508182
C11 H21 1.088481
C12 C15 1.380022
C12 H23 1.081929
C13 C16 1.381993
C13 H24 1.080988
C14 C16 1.386630
C14 C15 1.387933
C15 H25 1.080387
C16 H26 1.080365
C17 H27 1.089842
C17 H28 1.090929
C17 H29 1.089525
C18 H30 1.089991
C18 H31 1.090856
C18 H32 1.090476

Solvation input

CPCM Dielectric -0.02480281Eh

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 -1560.04694877 Eh
Nuclear Repulsion 1683.85907027 Eh
Electronic Energy -3243.90601904 Eh
One Electron Energy -5489.63856598 Eh
Two Electron Energy 2245.73254694 Eh
Potential Energy -3115.28189088 Eh
Kinetic Energy 1555.23494211 Eh
Virial Ratio 2.00309407
Dispersion correction -0.015637898 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.09837 12.32123 -2.77714
y -1.35340 1.06851 -0.28490
z 9.99935 -7.95947 2.03988
μ [Debye] 8.78844

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04694877 Eh
Final Single Point Energy -1560.06258667
CPCM Dielectric -0.02480281 Eh
Nuclear Repulsion 1683.85907027 Eh
Dispersion correction -0.015637898 Eh

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