GENERAL INFO

Title: Thiometon_CONF298_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390402
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 2.069736
S1 C7 1.837527
S2 C8 1.813426
S2 C9 1.816393
S3 P4 1.923911
P4 O5 1.608663
P4 O6 1.598029
O5 C11 1.428280
O6 C12 1.435217
C7 H13 1.088166
C7 H14 1.091438
C7 C8 1.515516
C8 H16 1.089191
C8 H15 1.091017
C9 C10 1.514977
C9 H18 1.091360
C9 H17 1.091353
C10 H20 1.089702
C10 H19 1.091793
C10 H21 1.090524
C11 H22 1.091779
C11 H23 1.090575
C11 H24 1.086762
C12 H27 1.090832
C12 H25 1.086931
C12 H26 1.089897

Solvation input

CPCM Dielectric -0.01878802Eh

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 -1924.23873704 Eh
Nuclear Repulsion 1244.62806917 Eh
Electronic Energy -3168.86680621 Eh
One Electron Energy -5128.30194958 Eh
Two Electron Energy 1959.43514337 Eh
Potential Energy -3843.84886742 Eh
Kinetic Energy 1919.61013038 Eh
Virial Ratio 2.00241122
Dispersion correction -0.011422220 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.00117 -16.44237 1.55880
y 5.53462 -4.73669 0.79793
z 6.10289 -5.46820 0.63469
μ [Debye] 4.73443

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23873704 Eh
Final Single Point Energy -1924.25015926
CPCM Dielectric -0.01878802 Eh
Nuclear Repulsion 1244.62806917 Eh
Dispersion correction -0.011422220 Eh

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