GENERAL INFO

Title: Thiometon_CONF222_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390445
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 2.076601
S1 C7 1.839032
S2 C8 1.814280
S2 C9 1.819708
S3 P4 1.921238
P4 O5 1.602948
P4 O6 1.602670
O5 C11 1.428833
O6 C12 1.429290
C7 C8 1.516301
C7 H14 1.089924
C7 H13 1.089267
C8 H15 1.090607
C8 H16 1.089945
C9 H17 1.091207
C9 H18 1.091792
C9 C10 1.515707
C10 H20 1.089813
C10 H21 1.091779
C10 H19 1.090490
C11 H24 1.087066
C11 H23 1.090449
C11 H22 1.091383
C12 H26 1.087179
C12 H25 1.091468
C12 H27 1.090798

Solvation input

CPCM Dielectric -0.01924302Eh

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 -1924.23980232 Eh
Nuclear Repulsion 1274.84393125 Eh
Electronic Energy -3199.08373357 Eh
One Electron Energy -5188.36825224 Eh
Two Electron Energy 1989.28451867 Eh
Potential Energy -3843.84841646 Eh
Kinetic Energy 1919.60861414 Eh
Virial Ratio 2.00241257
Dispersion correction -0.012997756 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.08260 -12.10608 0.97653
y 2.48376 -1.79280 0.69096
z 9.24533 -8.63032 0.61500
μ [Debye] 3.41894

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23980232 Eh
Final Single Point Energy -1924.25280007
CPCM Dielectric -0.01924302 Eh
Nuclear Repulsion 1274.84393125 Eh
Dispersion correction -0.012997756 Eh

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