GENERAL INFO

Title: Thiometon_CONF140_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390501
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 2.091892
S1 C7 1.823672
S2 C9 1.817102
S2 C8 1.810200
S3 P4 1.921378
P4 O6 1.603667
P4 O5 1.596636
O5 C11 1.432230
O6 C12 1.428573
C7 H14 1.091050
C7 H13 1.090734
C7 C8 1.514846
C8 H15 1.093469
C8 H16 1.092288
C9 H18 1.090787
C9 H17 1.088132
C9 C10 1.516790
C10 H19 1.090619
C10 H21 1.090066
C10 H20 1.089557
C11 H24 1.086947
C11 H22 1.089558
C11 H23 1.090847
C12 H25 1.087123
C12 H27 1.090369
C12 H26 1.090313

Solvation input

CPCM Dielectric -0.01715795Eh

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 -1924.23575455 Eh
Nuclear Repulsion 1289.09888481 Eh
Electronic Energy -3213.33463936 Eh
One Electron Energy -5217.41692406 Eh
Two Electron Energy 2004.08228470 Eh
Potential Energy -3843.86977803 Eh
Kinetic Energy 1919.63402348 Eh
Virial Ratio 2.00239719
Dispersion correction -0.012479721 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.72533 -8.19866 -0.47333
y 4.00677 -2.87186 1.13491
z 9.95406 -8.92525 1.02881
μ [Debye] 4.07521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23575455 Eh
Final Single Point Energy -1924.24823427
CPCM Dielectric -0.01715795 Eh
Nuclear Repulsion 1289.09888481 Eh
Dispersion correction -0.012479721 Eh

Report data Creative Commons License
This HTML file Creative Commons License