GENERAL INFO

Title: Thiometon_CONF63_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390351
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 1.837109
S1 P4 2.074856
S2 C8 1.816234
S2 C9 1.817066
S3 P4 1.929268
P4 O6 1.603582
P4 O5 1.599457
O5 C11 1.433887
O6 C12 1.430329
C7 H14 1.089869
C7 H13 1.088357
C7 C8 1.515468
C8 H15 1.090988
C8 H16 1.090401
C9 H18 1.091762
C9 H17 1.091622
C9 C10 1.515181
C10 H21 1.090122
C10 H19 1.090254
C10 H20 1.092552
C11 H22 1.087024
C11 H24 1.090344
C11 H23 1.089989
C12 H25 1.090261
C12 H26 1.091262
C12 H27 1.087068

Solvation input

CPCM Dielectric -0.01525160Eh

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 -1924.23590394 Eh
Nuclear Repulsion 1268.52397462 Eh
Electronic Energy -3192.75987856 Eh
One Electron Energy -5176.50768496 Eh
Two Electron Energy 1983.74780640 Eh
Potential Energy -3843.85874865 Eh
Kinetic Energy 1919.62284471 Eh
Virial Ratio 2.00240311
Dispersion correction -0.012067924 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.38156 -7.10627 -0.72471
y -5.92405 5.64274 -0.28131
z 4.85220 -4.34361 0.50859
μ [Debye] 2.36128

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23590394 Eh
Final Single Point Energy -1924.24797186
CPCM Dielectric -0.0152516 Eh
Nuclear Repulsion 1268.52397462 Eh
Dispersion correction -0.012067924 Eh

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