GENERAL INFO

Title: Thiometon_CONF92_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390321
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 2.089657
S1 C7 1.829441
S2 C8 1.817959
S2 C9 1.817403
S3 P4 1.920374
P4 O5 1.603909
P4 O6 1.596310
O5 C11 1.429535
O6 C12 1.431480
C7 H14 1.089803
C7 C8 1.516094
C7 H13 1.089622
C8 H16 1.090581
C8 H15 1.091082
C9 H17 1.091992
C9 H18 1.091617
C9 C10 1.514949
C10 H21 1.090400
C10 H20 1.092173
C10 H19 1.089892
C11 H23 1.090616
C11 H22 1.087228
C11 H24 1.090903
C12 H27 1.087250
C12 H25 1.091282
C12 H26 1.089467

Solvation input

CPCM Dielectric -0.01846869Eh

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 -1924.23725442 Eh
Nuclear Repulsion 1250.08366913 Eh
Electronic Energy -3174.32092355 Eh
One Electron Energy -5139.52630098 Eh
Two Electron Energy 1965.20537744 Eh
Potential Energy -3843.85607907 Eh
Kinetic Energy 1919.61882466 Eh
Virial Ratio 2.00240591
Dispersion correction -0.011297127 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.68513 -11.56828 0.11685
y 10.50469 -8.02072 2.48397
z -6.48546 5.64272 -0.84274
μ [Debye] 6.67384

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23725442 Eh
Final Single Point Energy -1924.24855155
CPCM Dielectric -0.01846869 Eh
Nuclear Repulsion 1250.08366913 Eh
Dispersion correction -0.011297127 Eh

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