GENERAL INFO

Title: Thiometon_CONF144_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390500
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 2.079780
S1 C7 1.821235
S2 C8 1.819043
S2 C9 1.818030
S3 P4 1.927331
P4 O6 1.604967
P4 O5 1.601158
O5 C11 1.433297
O6 C12 1.428597
C7 H14 1.091675
C7 C8 1.514509
C7 H13 1.090691
C8 H16 1.090988
C8 H15 1.092043
C9 H17 1.091212
C9 H18 1.091596
C9 C10 1.514428
C10 H21 1.089201
C10 H20 1.090024
C10 H19 1.092320
C11 H22 1.087090
C11 H24 1.090357
C11 H23 1.090151
C12 H25 1.087260
C12 H27 1.091402
C12 H26 1.090379

Solvation input

CPCM Dielectric -0.01550650Eh

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 -1924.23495011 Eh
Nuclear Repulsion 1276.74339746 Eh
Electronic Energy -3200.97834757 Eh
One Electron Energy -5193.13836010 Eh
Two Electron Energy 1992.16001253 Eh
Potential Energy -3843.85887552 Eh
Kinetic Energy 1919.62392541 Eh
Virial Ratio 2.00240205
Dispersion correction -0.011610604 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.88487 -6.16975 -0.28488
y -1.03139 0.72788 -0.30351
z 8.30020 -7.54404 0.75616
μ [Debye] 2.19399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23495011 Eh
Final Single Point Energy -1924.24656071
CPCM Dielectric -0.0155065 Eh
Nuclear Repulsion 1276.74339746 Eh
Dispersion correction -0.011610604 Eh

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