GENERAL INFO

Title: Thiometon_CONF296_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390404
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 2.068135
S1 C7 1.836274
S2 C8 1.814566
S2 C9 1.819197
S3 P4 1.923757
P4 O5 1.607640
P4 O6 1.598630
O5 C11 1.427899
O6 C12 1.433342
C7 H13 1.089003
C7 C8 1.516396
C7 H14 1.091522
C8 H16 1.088800
C8 H15 1.090972
C9 H18 1.091300
C9 C10 1.516394
C9 H17 1.091478
C10 H21 1.090197
C10 H19 1.091572
C10 H20 1.089549
C11 H22 1.091585
C11 H23 1.089917
C11 H24 1.087361
C12 H25 1.091234
C12 H26 1.087319
C12 H27 1.089895

Solvation input

CPCM Dielectric -0.01914655Eh

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 -1924.23906281 Eh
Nuclear Repulsion 1242.99525658 Eh
Electronic Energy -3167.23431940 Eh
One Electron Energy -5124.99014976 Eh
Two Electron Energy 1957.75583037 Eh
Potential Energy -3843.84665639 Eh
Kinetic Energy 1919.60759358 Eh
Virial Ratio 2.00241272
Dispersion correction -0.011441916 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.57701 -16.12636 1.45065
y 5.34801 -4.44523 0.90278
z 5.63098 -5.12630 0.50468
μ [Debye] 4.52847

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23906281 Eh
Final Single Point Energy -1924.25050473
CPCM Dielectric -0.01914655 Eh
Nuclear Repulsion 1242.99525658 Eh
Dispersion correction -0.011441916 Eh

Report data Creative Commons License
This HTML file Creative Commons License