GENERAL INFO

Title: Thiometon_CONF235_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390434
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 C7 1.837288
S1 P4 2.075073
S2 C8 1.813359
S2 C9 1.818489
S3 P4 1.921999
P4 O5 1.601851
P4 O6 1.601955
O5 C11 1.429751
O6 C12 1.429090
C7 H13 1.090068
C7 C8 1.514403
C7 H14 1.089215
C8 H16 1.091338
C8 H15 1.089584
C9 H18 1.091958
C9 H17 1.091143
C9 C10 1.515782
C10 H19 1.090487
C10 H20 1.091523
C10 H21 1.090280
C11 H23 1.087130
C11 H24 1.091479
C11 H22 1.090824
C12 H27 1.087329
C12 H25 1.090497
C12 H26 1.091445

Solvation input

CPCM Dielectric -0.01913539Eh

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 -1924.24050358 Eh
Nuclear Repulsion 1270.91742158 Eh
Electronic Energy -3195.15792516 Eh
One Electron Energy -5180.50000624 Eh
Two Electron Energy 1985.34208108 Eh
Potential Energy -3843.84649127 Eh
Kinetic Energy 1919.60598768 Eh
Virial Ratio 2.00241431
Dispersion correction -0.012740575 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.55555 -13.14144 1.41410
y -3.72495 3.10326 -0.62169
z 7.32244 -7.02367 0.29877
μ [Debye] 3.99916

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.24050358 Eh
Final Single Point Energy -1924.25324416
CPCM Dielectric -0.01913539 Eh
Nuclear Repulsion 1270.91742158 Eh
Dispersion correction -0.012740575 Eh

Report data Creative Commons License
This HTML file Creative Commons License