GENERAL INFO

Title: Thiometon_CONF126_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390296
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 1.828990
S1 P4 2.084541
S2 C9 1.819549
S2 C8 1.812627
S3 P4 1.927495
P4 O5 1.607603
P4 O6 1.599320
O5 C11 1.427965
O6 C12 1.435513
C7 C8 1.514788
C7 H13 1.089801
C7 H14 1.088709
C8 H16 1.089606
C8 H15 1.090143
C9 C10 1.516610
C9 H17 1.090608
C9 H18 1.090239
C10 H19 1.090034
C10 H20 1.089975
C10 H21 1.089760
C11 H23 1.090550
C11 H22 1.086169
C11 H24 1.089925
C12 H27 1.090314
C12 H25 1.086272
C12 H26 1.089372

Solvation input

CPCM Dielectric -0.01783345Eh

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 -1924.22762754 Eh
Nuclear Repulsion 1260.47282964 Eh
Electronic Energy -3184.70045718 Eh
One Electron Energy -5160.29008529 Eh
Two Electron Energy 1975.58962810 Eh
Potential Energy -3843.86457036 Eh
Kinetic Energy 1919.63694281 Eh
Virial Ratio 2.00239143
Dispersion correction -0.011639679 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.72979 -10.36788 -0.63810
y -6.34584 6.24253 -0.10330
z 4.50986 -3.75426 0.75560
μ [Debye] 2.52749

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22762754 Eh
Final Single Point Energy -1924.23926722
CPCM Dielectric -0.01783345 Eh
Nuclear Repulsion 1260.47282964 Eh
Dispersion correction -0.011639679 Eh

Report data Creative Commons License
This HTML file Creative Commons License