GENERAL INFO

Title: Thiometon_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390364
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 1.828442
S1 P4 2.091924
S2 C9 1.822580
S2 C8 1.812927
S3 P4 1.922479
P4 O5 1.596457
P4 O6 1.604099
O5 C11 1.432750
O6 C12 1.430145
C7 C8 1.514505
C7 H13 1.090795
C7 H14 1.088807
C8 H16 1.091210
C8 H15 1.091282
C9 H17 1.091133
C9 H18 1.091593
C9 C10 1.516645
C10 H21 1.092290
C10 H20 1.090150
C10 H19 1.089677
C11 H23 1.089393
C11 H22 1.087268
C11 H24 1.091465
C12 H26 1.091016
C12 H25 1.087458
C12 H27 1.091024

Solvation input

CPCM Dielectric -0.01622769Eh

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 -1924.23724281 Eh
Nuclear Repulsion 1266.70048795 Eh
Electronic Energy -3190.93773076 Eh
One Electron Energy -5172.73299076 Eh
Two Electron Energy 1981.79526000 Eh
Potential Energy -3843.84778064 Eh
Kinetic Energy 1919.61053783 Eh
Virial Ratio 2.00241023
Dispersion correction -0.011935526 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.30867 -7.36237 -1.05370
y -0.65728 1.62612 0.96884
z -2.22937 1.95424 -0.27513
μ [Debye] 3.70495

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23724281 Eh
Final Single Point Energy -1924.24917834
CPCM Dielectric -0.01622769 Eh
Nuclear Repulsion 1266.70048795 Eh
Dispersion correction -0.011935526 Eh

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