GENERAL INFO

Title: Thiometon_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390324
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 C7 1.828339
S1 P4 2.093168
S2 C9 1.819830
S2 C8 1.813040
S3 P4 1.922001
P4 O5 1.596461
P4 O6 1.603622
O5 C11 1.431198
O6 C12 1.429800
C7 C8 1.515499
C7 H13 1.090838
C7 H14 1.090103
C8 H16 1.090710
C8 H15 1.091227
C9 C10 1.517360
C9 H17 1.091424
C9 H18 1.090887
C10 H19 1.090982
C10 H20 1.090861
C10 H21 1.090645
C11 H22 1.087295
C11 H23 1.089612
C11 H24 1.091483
C12 H27 1.091118
C12 H26 1.087550
C12 H25 1.091076

Solvation input

CPCM Dielectric -0.01612310Eh

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 -1924.23852480 Eh
Nuclear Repulsion 1258.86517833 Eh
Electronic Energy -3183.10370313 Eh
One Electron Energy -5157.12696507 Eh
Two Electron Energy 1974.02326195 Eh
Potential Energy -3843.84252106 Eh
Kinetic Energy 1919.60399626 Eh
Virial Ratio 2.00241431
Dispersion correction -0.011335444 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.21273 -9.30189 -1.08917
y -0.80364 1.83109 1.02745
z -0.09919 -0.05813 -0.15732
μ [Debye] 3.82681

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2385248 Eh
Final Single Point Energy -1924.24986024
CPCM Dielectric -0.0161231 Eh
Nuclear Repulsion 1258.86517833 Eh
Dispersion correction -0.011335444 Eh

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