GENERAL INFO

Title: Thiometon_CONF297_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390403
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 2.072820
S1 C7 1.834089
S2 C9 1.818748
S2 C8 1.815491
S3 P4 1.924653
P4 O5 1.597068
P4 O6 1.607255
O5 C11 1.434721
O6 C12 1.426634
C7 H13 1.091467
C7 H14 1.087886
C7 C8 1.514367
C8 H15 1.089561
C8 H16 1.090772
C9 C10 1.515492
C9 H17 1.091591
C9 H18 1.091501
C10 H20 1.089912
C10 H21 1.092014
C10 H19 1.090575
C11 H22 1.086937
C11 H23 1.090991
C11 H24 1.089736
C12 H25 1.091421
C12 H27 1.090894
C12 H26 1.087567

Solvation input

CPCM Dielectric -0.01854049Eh

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 -1924.23807134 Eh
Nuclear Repulsion 1241.87418726 Eh
Electronic Energy -3166.11225861 Eh
One Electron Energy -5122.87000305 Eh
Two Electron Energy 1956.75774444 Eh
Potential Energy -3843.84709746 Eh
Kinetic Energy 1919.60902612 Eh
Virial Ratio 2.00241145
Dispersion correction -0.011196286 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.82815 -15.42819 1.39995
y 6.07446 -5.25376 0.82070
z -7.77296 6.98343 -0.78953
μ [Debye] 4.58707

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23807134 Eh
Final Single Point Energy -1924.24926763
CPCM Dielectric -0.01854049 Eh
Nuclear Repulsion 1241.87418726 Eh
Dispersion correction -0.011196286 Eh

Report data Creative Commons License
This HTML file Creative Commons License