GENERAL INFO

Title: Thiometon_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390488
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 1.831038
S1 P4 2.097701
S2 C9 1.819101
S2 C8 1.813947
S3 P4 1.922330
P4 O5 1.605344
P4 O6 1.595877
O5 C11 1.426691
O6 C12 1.432183
C7 C8 1.515134
C7 H13 1.090244
C7 H14 1.088842
C8 H16 1.090956
C8 H15 1.090592
C9 C10 1.514778
C9 H17 1.091118
C9 H18 1.091440
C10 H20 1.089933
C10 H21 1.090197
C10 H19 1.092011
C11 H22 1.091651
C11 H24 1.087124
C11 H23 1.090734
C12 H25 1.091359
C12 H26 1.089423
C12 H27 1.087152

Solvation input

CPCM Dielectric -0.01669173Eh

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 -1924.23647648 Eh
Nuclear Repulsion 1272.68039444 Eh
Electronic Energy -3196.91687092 Eh
One Electron Energy -5184.58628887 Eh
Two Electron Energy 1987.66941795 Eh
Potential Energy -3843.85261072 Eh
Kinetic Energy 1919.61613424 Eh
Virial Ratio 2.00240691
Dispersion correction -0.012304064 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.27746 -8.09378 -0.81632
y 0.04156 1.07512 1.11668
z 5.12711 -4.61442 0.51269
μ [Debye] 3.74965

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23647648 Eh
Final Single Point Energy -1924.24878054
CPCM Dielectric -0.01669173 Eh
Nuclear Repulsion 1272.68039444 Eh
Dispersion correction -0.012304064 Eh

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