GENERAL INFO

Title: Thiometon_CONF295_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390405
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 2.067785
S1 C7 1.836531
S2 C8 1.813556
S2 C9 1.817480
S3 P4 1.923835
P4 O5 1.608306
P4 O6 1.598348
O5 C11 1.428847
O6 C12 1.434853
C7 H13 1.087942
C7 C8 1.515493
C7 H14 1.090927
C8 H16 1.089104
C8 H15 1.090578
C9 H18 1.091752
C9 C10 1.515132
C9 H17 1.091505
C10 H21 1.090984
C10 H19 1.091938
C10 H20 1.089962
C11 H24 1.091858
C11 H22 1.090784
C11 H23 1.086937
C12 H27 1.090925
C12 H25 1.087047
C12 H26 1.089795

Solvation input

CPCM Dielectric -0.01902555Eh

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 -1924.23900206 Eh
Nuclear Repulsion 1243.89088714 Eh
Electronic Energy -3168.12988919 Eh
One Electron Energy -5126.79594247 Eh
Two Electron Energy 1958.66605328 Eh
Potential Energy -3843.84843818 Eh
Kinetic Energy 1919.60943612 Eh
Virial Ratio 2.00241172
Dispersion correction -0.011464851 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.79298 -16.28253 1.51045
y 5.58378 -4.70053 0.88325
z 5.69375 -5.14118 0.55257
μ [Debye] 4.66399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23900206 Eh
Final Single Point Energy -1924.25046691
CPCM Dielectric -0.01902555 Eh
Nuclear Repulsion 1243.89088714 Eh
Dispersion correction -0.011464851 Eh

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