GENERAL INFO

Title: Thiometon_CONF272_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390413
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 2.068866
S1 C7 1.840642
S2 C8 1.814348
S2 C9 1.820010
S3 P4 1.923048
P4 O6 1.600569
P4 O5 1.607285
O5 C11 1.427674
O6 C12 1.433784
C7 H13 1.088757
C7 C8 1.516416
C7 H14 1.089624
C8 H15 1.090637
C8 H16 1.090173
C9 H17 1.091151
C9 H18 1.091914
C9 C10 1.515368
C10 H20 1.089840
C10 H21 1.091921
C10 H19 1.090579
C11 H24 1.087138
C11 H23 1.090389
C11 H22 1.091126
C12 H26 1.090210
C12 H25 1.087102
C12 H27 1.091029

Solvation input

CPCM Dielectric -0.01937594Eh

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 -1924.23857821 Eh
Nuclear Repulsion 1270.33029741 Eh
Electronic Energy -3194.56887562 Eh
One Electron Energy -5179.35547284 Eh
Two Electron Energy 1984.78659722 Eh
Potential Energy -3843.84965638 Eh
Kinetic Energy 1919.61107817 Eh
Virial Ratio 2.00241064
Dispersion correction -0.012830358 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.51636 -11.56835 0.94802
y -1.59070 1.66408 0.07339
z 15.03559 -13.21811 1.81748
μ [Debye] 5.21370

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23857821 Eh
Final Single Point Energy -1924.25140857
CPCM Dielectric -0.01937594 Eh
Nuclear Repulsion 1270.33029741 Eh
Dispersion correction -0.012830358 Eh

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