GENERAL INFO

Title: Disulfoton_CONF995_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384554
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 1.831760
S1 P4 2.076596
S2 C11 1.818505
S2 C8 1.812442
S3 P4 1.931623
P4 O6 1.599786
P4 O5 1.604016
O5 C9 1.440977
O6 C10 1.439321
C7 H15 1.089922
C7 C8 1.514943
C7 H16 1.091088
C8 H18 1.090720
C8 H17 1.089802
C9 H20 1.090894
C9 C12 1.507512
C9 H19 1.090251
C10 H21 1.089014
C10 H22 1.092076
C10 C13 1.509127
C11 H23 1.091785
C11 C14 1.515193
C11 H24 1.091064
C12 H25 1.090447
C12 H26 1.091160
C12 H27 1.090653
C13 H30 1.090809
C13 H29 1.090451
C13 H28 1.090581
C14 H31 1.090344
C14 H33 1.091855
C14 H32 1.090035

Solvation input

CPCM Dielectric -0.01881523Eh

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 -2002.88341634 Eh
Nuclear Repulsion 1519.36471667 Eh
Electronic Energy -3522.24813301 Eh
One Electron Energy -5781.89005572 Eh
Two Electron Energy 2259.64192271 Eh
Potential Energy -4000.71934666 Eh
Kinetic Energy 1997.83593033 Eh
Virial Ratio 2.00252648
Dispersion correction -0.015956506 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.96496 3.22222 0.25726
y -11.42733 10.79204 -0.63529
z 0.73176 -1.34145 -0.60969
μ [Debye] 2.33168

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2002.88341634 Eh
Final Single Point Energy -2002.89937284
CPCM Dielectric -0.01881523 Eh
Nuclear Repulsion 1519.36471667 Eh
Dispersion correction -0.015956506 Eh

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