GENERAL INFO

Title: Thiometon_CONF234_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390435
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O2PS3
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 P4 2.077869
S1 C7 1.837583
S2 C9 1.818303
S2 C8 1.812494
S3 P4 1.921503
P4 O6 1.600484
P4 O5 1.601415
O5 C11 1.430216
O6 C12 1.429023
C7 H13 1.089327
C7 H14 1.090363
C7 C8 1.514452
C8 H15 1.091269
C8 H16 1.089512
C9 H17 1.091674
C9 H18 1.091152
C9 C10 1.514346
C10 H20 1.090077
C10 H21 1.090016
C10 H19 1.091957
C11 H24 1.090516
C11 H23 1.091806
C11 H22 1.086787
C12 H26 1.086959
C12 H25 1.091204
C12 H27 1.090565

Solvation input

CPCM Dielectric -0.01923580Eh

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 -1924.24051446 Eh
Nuclear Repulsion 1269.10040484 Eh
Electronic Energy -3193.34091930 Eh
One Electron Energy -5176.86894952 Eh
Two Electron Energy 1983.52803022 Eh
Potential Energy -3843.84915173 Eh
Kinetic Energy 1919.60863727 Eh
Virial Ratio 2.00241293
Dispersion correction -0.012682153 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.85860 -11.76437 1.09422
y 5.29191 -4.34907 0.94285
z 9.40336 -8.74268 0.66067
μ [Debye] 4.03720

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.24051446 Eh
Final Single Point Energy -1924.25319661
CPCM Dielectric -0.0192358 Eh
Nuclear Repulsion 1269.10040484 Eh
Dispersion correction -0.012682153 Eh

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