GENERAL INFO

Title: Thiometon_CONF88_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390326
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 2.080440
S1 C7 1.833248
S2 C9 1.823341
S2 C8 1.813462
S3 P4 1.928992
P4 O5 1.605613
P4 O6 1.599197
O5 C11 1.428479
O6 C12 1.433395
C7 H14 1.088407
C7 C8 1.513927
C7 H13 1.089944
C8 H16 1.091472
C8 H15 1.090541
C9 C10 1.516526
C9 H17 1.091068
C9 H18 1.091569
C10 H19 1.092187
C10 H21 1.090229
C10 H20 1.089677
C11 H24 1.090733
C11 H23 1.091910
C11 H22 1.087508
C12 H25 1.090530
C12 H26 1.087126
C12 H27 1.090401

Solvation input

CPCM Dielectric -0.01483470Eh

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 -1924.23587000 Eh
Nuclear Repulsion 1259.56615722 Eh
Electronic Energy -3183.80202722 Eh
One Electron Energy -5158.51829061 Eh
Two Electron Energy 1974.71626339 Eh
Potential Energy -3843.85147462 Eh
Kinetic Energy 1919.61560462 Eh
Virial Ratio 2.00240687
Dispersion correction -0.011568821 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.40920 -7.32121 -0.91201
y -6.38009 6.21178 -0.16832
z -0.94557 1.15072 0.20515
μ [Debye] 2.41428

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23587 Eh
Final Single Point Energy -1924.24743882
CPCM Dielectric -0.0148347 Eh
Nuclear Repulsion 1259.56615722 Eh
Dispersion correction -0.011568821 Eh

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