GENERAL INFO

Title: Thiometon_CONF107_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390525
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 2.077820
S1 C7 1.837968
S2 C9 1.819577
S2 C8 1.813476
S3 P4 1.923989
P4 O6 1.608213
P4 O5 1.600318
O5 C11 1.432937
O6 C12 1.432787
C7 H14 1.089448
C7 C8 1.514730
C7 H13 1.089670
C8 H16 1.090850
C8 H15 1.090264
C9 C10 1.515143
C9 H17 1.091539
C9 H18 1.091375
C10 H19 1.089962
C10 H20 1.090283
C10 H21 1.092113
C11 H23 1.090176
C11 H24 1.090713
C11 H22 1.087588
C12 H25 1.090802
C12 H26 1.090481
C12 H27 1.087297

Solvation input

CPCM Dielectric -0.01801632Eh

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 -1924.23572543 Eh
Nuclear Repulsion 1265.99401611 Eh
Electronic Energy -3190.22974154 Eh
One Electron Energy -5171.44404669 Eh
Two Electron Energy 1981.21430515 Eh
Potential Energy -3843.84918443 Eh
Kinetic Energy 1919.61345900 Eh
Virial Ratio 2.00240792
Dispersion correction -0.011973459 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.81354 -4.56881 -1.75527
y -4.78394 5.25375 0.46981
z -4.97683 4.14449 -0.83234
μ [Debye] 5.08010

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23572543 Eh
Final Single Point Energy -1924.24769889
CPCM Dielectric -0.01801632 Eh
Nuclear Repulsion 1265.99401611 Eh
Dispersion correction -0.011973459 Eh

Report data Creative Commons License
This HTML file Creative Commons License