GENERAL INFO

Title: Thiometon_CONF208_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390247
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 2.083753
S1 C7 1.829036
S2 C8 1.815885
S2 C9 1.816933
S3 P4 1.927161
P4 O6 1.607709
P4 O5 1.598764
O5 C11 1.436878
O6 C12 1.428768
C7 C8 1.515219
C7 H13 1.088982
C7 H14 1.089305
C8 H16 1.090728
C8 H15 1.090963
C9 H18 1.091175
C9 H17 1.091445
C9 C10 1.515370
C10 H20 1.089957
C10 H19 1.091533
C10 H21 1.089599
C11 H23 1.089129
C11 H24 1.086417
C11 H22 1.090394
C12 H25 1.090574
C12 H27 1.087107
C12 H26 1.091609

Solvation input

CPCM Dielectric -0.02044446Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1924.22704479 Eh
Nuclear Repulsion 1246.68123766 Eh
Electronic Energy -3170.90828245 Eh
One Electron Energy -5132.80424560 Eh
Two Electron Energy 1961.89596315 Eh
Potential Energy -3843.85780344 Eh
Kinetic Energy 1919.63075865 Eh
Virial Ratio 2.00239436
Dispersion correction -0.011406353 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.25258 -11.21410 0.03848
y 4.13699 -2.88369 1.25330
z -7.14074 6.06735 -1.07340
μ [Debye] 4.19546

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22704479 Eh
Final Single Point Energy -1924.23845114
CPCM Dielectric -0.02044446 Eh
Nuclear Repulsion 1246.68123766 Eh
Dispersion correction -0.011406353 Eh

Report data Creative Commons License
This HTML file Creative Commons License