GENERAL INFO

Title: Thiometon_CONF121_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390516
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 2.087151
S1 C7 1.823917
S2 C8 1.813385
S2 C9 1.817117
S3 P4 1.923491
P4 O5 1.597613
P4 O6 1.604016
O5 C11 1.433975
O6 C12 1.429135
C7 H14 1.090532
C7 C8 1.514479
C7 H13 1.091378
C8 H15 1.092370
C8 H16 1.091090
C9 H17 1.091815
C9 H18 1.091389
C9 C10 1.515898
C10 H20 1.090734
C10 H21 1.090597
C10 H19 1.090556
C11 H23 1.087308
C11 H24 1.090337
C11 H22 1.090032
C12 H26 1.090509
C12 H25 1.087326
C12 H27 1.090974

Solvation input

CPCM Dielectric -0.01628045Eh

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 -1924.23534603 Eh
Nuclear Repulsion 1295.25285439 Eh
Electronic Energy -3219.48820042 Eh
One Electron Energy -5230.08016683 Eh
Two Electron Energy 2010.59196641 Eh
Potential Energy -3843.85513274 Eh
Kinetic Energy 1919.61978672 Eh
Virial Ratio 2.00240441
Dispersion correction -0.012419818 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.01722 -10.73731 0.27992
y -0.26724 0.94033 0.67309
z 8.64218 -7.95721 0.68497
μ [Debye] 2.54255

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23534603 Eh
Final Single Point Energy -1924.24776584
CPCM Dielectric -0.01628045 Eh
Nuclear Repulsion 1295.25285439 Eh
Dispersion correction -0.012419818 Eh

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