GENERAL INFO

Title: Thiometon_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390502
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 1.830638
S1 P4 2.096658
S2 C8 1.813201
S2 C9 1.818593
S3 P4 1.922364
P4 O6 1.605597
P4 O5 1.595411
O5 C11 1.431554
O6 C12 1.427679
C7 H14 1.090120
C7 H13 1.088846
C7 C8 1.514676
C8 H15 1.090842
C8 H16 1.090926
C9 H18 1.091226
C9 H17 1.091456
C9 C10 1.515127
C10 H20 1.091994
C10 H19 1.090076
C10 H21 1.090458
C11 H24 1.087192
C11 H23 1.091715
C11 H22 1.089541
C12 H26 1.091450
C12 H25 1.091045
C12 H27 1.087460

Solvation input

CPCM Dielectric -0.01661712Eh

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 -1924.23656493 Eh
Nuclear Repulsion 1269.99844573 Eh
Electronic Energy -3194.23501066 Eh
One Electron Energy -5179.25162505 Eh
Two Electron Energy 1985.01661439 Eh
Potential Energy -3843.85527678 Eh
Kinetic Energy 1919.61871184 Eh
Virial Ratio 2.00240561
Dispersion correction -0.012134577 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.38219 -6.41435 -1.03216
y -3.25303 4.00616 0.75313
z -6.64377 5.88817 -0.75560
μ [Debye] 3.77309

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23656493 Eh
Final Single Point Energy -1924.24869951
CPCM Dielectric -0.01661712 Eh
Nuclear Repulsion 1269.99844573 Eh
Dispersion correction -0.012134577 Eh

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