GENERAL INFO

Title: Disulfoton_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384658
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS3
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 C7 1.828717
S1 P4 2.082081
S2 C8 1.813139
S2 C11 1.819642
S3 P4 1.931097
P4 O6 1.600229
P4 O5 1.601615
O5 C9 1.440124
O6 C10 1.442439
C7 H15 1.090100
C7 H16 1.090764
C7 C8 1.516196
C8 H17 1.090872
C8 H18 1.089704
C9 C12 1.508832
C9 H19 1.089169
C9 H20 1.092034
C10 C13 1.506418
C10 H22 1.091764
C10 H21 1.092219
C11 H23 1.091601
C11 C14 1.515377
C11 H24 1.091404
C12 H26 1.090930
C12 H27 1.090150
C12 H25 1.090229
C13 H28 1.090359
C13 H30 1.090381
C13 H29 1.090590
C14 H32 1.089848
C14 H33 1.091742
C14 H31 1.090226

Solvation input

CPCM Dielectric -0.01524728Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2002.88581815 Eh
Nuclear Repulsion 1551.07473198 Eh
Electronic Energy -3553.96055013 Eh
One Electron Energy -5845.40766135 Eh
Two Electron Energy 2291.44711122 Eh
Potential Energy -4000.72717051 Eh
Kinetic Energy 1997.84135236 Eh
Virial Ratio 2.00252496
Dispersion correction -0.016274993 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.44762 2.46408 1.01645
y 9.15008 -8.63415 0.51592
z 2.31846 -2.21943 0.09903
μ [Debye] 2.90829

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2002.88581815 Eh
Final Single Point Energy -2002.90209314
CPCM Dielectric -0.01524728 Eh
Nuclear Repulsion 1551.07473198 Eh
Dispersion correction -0.016274993 Eh

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