GENERAL INFO

Title: Thiometon_CONF183_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390468
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 2.069889
S1 C7 1.837350
S2 C8 1.816700
S2 C9 1.818243
S3 P4 1.923632
P4 O6 1.600295
P4 O5 1.606935
O5 C11 1.427922
O6 C12 1.434461
C7 H14 1.087921
C7 H13 1.090779
C7 C8 1.517539
C8 H16 1.090712
C8 H15 1.089101
C9 H18 1.091734
C9 H17 1.091808
C9 C10 1.515471
C10 H21 1.089998
C10 H20 1.089781
C10 H19 1.092098
C11 H22 1.090727
C11 H23 1.087311
C11 H24 1.091289
C12 H27 1.086932
C12 H26 1.090870
C12 H25 1.089489

Solvation input

CPCM Dielectric -0.01798565Eh

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 -1924.23845952 Eh
Nuclear Repulsion 1273.90985321 Eh
Electronic Energy -3198.14831273 Eh
One Electron Energy -5186.69721109 Eh
Two Electron Energy 1988.54889835 Eh
Potential Energy -3843.84759380 Eh
Kinetic Energy 1919.60913428 Eh
Virial Ratio 2.00241160
Dispersion correction -0.012916120 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.74146 -11.54561 1.19585
y -12.92853 11.18537 -1.74316
z 3.35221 -3.17777 0.17444
μ [Debye] 5.39143

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23845952 Eh
Final Single Point Energy -1924.25137564
CPCM Dielectric -0.01798565 Eh
Nuclear Repulsion 1273.90985321 Eh
Dispersion correction -0.012916120 Eh

Report data Creative Commons License
This HTML file Creative Commons License