GENERAL INFO

Title: Thiometon_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390374
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 2.085188
S1 C7 1.820275
S2 C9 1.815983
S2 C8 1.806212
S3 P4 1.922062
P4 O5 1.603685
P4 O6 1.596318
O5 C11 1.429513
O6 C12 1.432723
C7 H13 1.089976
C7 C8 1.516992
C7 H14 1.090403
C8 H15 1.090862
C8 H16 1.092266
C9 H17 1.091828
C9 C10 1.515709
C9 H18 1.091486
C10 H21 1.091851
C10 H19 1.090365
C10 H20 1.090134
C11 H23 1.087390
C11 H24 1.090646
C11 H22 1.090995
C12 H27 1.087260
C12 H25 1.090343
C12 H26 1.089831

Solvation input

CPCM Dielectric -0.01792017Eh

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 -1924.23702248 Eh
Nuclear Repulsion 1284.84564729 Eh
Electronic Energy -3209.08266977 Eh
One Electron Energy -5209.29345613 Eh
Two Electron Energy 2000.21078635 Eh
Potential Energy -3843.86396877 Eh
Kinetic Energy 1919.62694629 Eh
Virial Ratio 2.00240155
Dispersion correction -0.012130446 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.77035 -14.54143 1.22892
y 5.19771 -3.51990 1.67781
z -2.97319 3.16711 0.19391
μ [Debye] 5.30919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23702248 Eh
Final Single Point Energy -1924.24915293
CPCM Dielectric -0.01792017 Eh
Nuclear Repulsion 1284.84564729 Eh
Dispersion correction -0.012130446 Eh

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