GENERAL INFO

Title: Parathion_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381657
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 1.913125
P2 O4 1.591692
P2 O5 1.587747
P2 O3 1.623371
O3 C9 1.359899
O4 C10 1.442923
O5 C11 1.444049
O6 N8 1.209504
O7 N8 1.209296
N8 C14 1.447987
C9 C13 1.391194
C9 C12 1.392008
C10 C17 1.508104
C10 H19 1.091765
C10 H20 1.088688
C11 C18 1.508194
C11 H22 1.088570
C11 H21 1.091835
C12 H23 1.081924
C12 C15 1.378588
C13 C16 1.382424
C13 H24 1.079745
C14 C16 1.385925
C14 C15 1.388345
C15 H25 1.080353
C16 H26 1.080416
C17 H29 1.090293
C17 H27 1.090762
C17 H28 1.090808
C18 H32 1.090534
C18 H31 1.089970
C18 H30 1.090865

Solvation input

CPCM Dielectric -0.02277484Eh

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 -1560.04686483 Eh
Nuclear Repulsion 1679.20206612 Eh
Electronic Energy -3239.24893095 Eh
One Electron Energy -5480.24886027 Eh
Two Electron Energy 2240.99992932 Eh
Potential Energy -3115.29031512 Eh
Kinetic Energy 1555.24345029 Eh
Virial Ratio 2.00308853
Dispersion correction -0.015324173 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.51407 13.47390 -2.04017
y -0.04746 -0.20906 -0.25652
z 8.82309 -7.88409 0.93900
μ [Debye] 5.74571

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04686483 Eh
Final Single Point Energy -1560.06218901
CPCM Dielectric -0.02277484 Eh
Nuclear Repulsion 1679.20206612 Eh
Dispersion correction -0.015324173 Eh

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