GENERAL INFO

Title: Thiometon_CONF239_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390430
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 2.077579
S1 C7 1.836347
S2 C8 1.813391
S2 C9 1.818394
S3 P4 1.921717
P4 O6 1.600355
P4 O5 1.601006
O5 C11 1.429736
O6 C12 1.428899
C7 H13 1.089130
C7 H14 1.090409
C7 C8 1.515044
C8 H16 1.089244
C8 H15 1.091159
C9 H17 1.091883
C9 H18 1.091016
C9 C10 1.515757
C10 H21 1.091504
C10 H20 1.090174
C10 H19 1.090460
C11 H22 1.091185
C11 H24 1.086665
C11 H23 1.090044
C12 H27 1.086840
C12 H26 1.091140
C12 H25 1.090503

Solvation input

CPCM Dielectric -0.01915427Eh

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 -1924.24061901 Eh
Nuclear Repulsion 1269.89918285 Eh
Electronic Energy -3194.13980186 Eh
One Electron Energy -5178.46522787 Eh
Two Electron Energy 1984.32542601 Eh
Potential Energy -3843.85365000 Eh
Kinetic Energy 1919.61303098 Eh
Virial Ratio 2.00241069
Dispersion correction -0.012689023 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.84314 -11.74057 1.10258
y 5.81970 -4.84163 0.97806
z 9.22139 -8.59411 0.62728
μ [Debye] 4.07145

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.24061901 Eh
Final Single Point Energy -1924.25330804
CPCM Dielectric -0.01915427 Eh
Nuclear Repulsion 1269.89918285 Eh
Dispersion correction -0.012689023 Eh

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