GENERAL INFO

Title: Thiometon_CONF78_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390335
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 2.094338
S1 C7 1.824120
S2 C8 1.811072
S2 C9 1.815835
S3 P4 1.920500
P4 O5 1.597719
P4 O6 1.604821
O5 C11 1.432603
O6 C12 1.429529
C7 H14 1.090654
C7 C8 1.515135
C7 H13 1.090585
C8 H16 1.090248
C8 H15 1.092354
C9 H17 1.091932
C9 H18 1.088413
C9 C10 1.514265
C10 H20 1.089996
C10 H21 1.091679
C10 H19 1.089485
C11 H24 1.089700
C11 H23 1.086814
C11 H22 1.091164
C12 H27 1.087081
C12 H26 1.090633
C12 H25 1.090181

Solvation input

CPCM Dielectric -0.01714339Eh

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 -1924.23547991 Eh
Nuclear Repulsion 1297.35400130 Eh
Electronic Energy -3221.58948122 Eh
One Electron Energy -5233.88940355 Eh
Two Electron Energy 2012.29992233 Eh
Potential Energy -3843.86050503 Eh
Kinetic Energy 1919.62502512 Eh
Virial Ratio 2.00240175
Dispersion correction -0.013303770 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.79646 -6.33973 -0.54327
y 2.91138 -1.68206 1.22932
z 8.62551 -7.73211 0.89340
μ [Debye] 4.10210

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23547991 Eh
Final Single Point Energy -1924.24878368
CPCM Dielectric -0.01714339 Eh
Nuclear Repulsion 1297.3540013 Eh
Dispersion correction -0.013303770 Eh

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