GENERAL INFO

Title: Thiometon_CONF159_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390271
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 2.073805
S1 C7 1.820835
S2 C9 1.815303
S2 C8 1.807599
S3 P4 1.928003
P4 O5 1.601000
P4 O6 1.605472
O5 C11 1.434165
O6 C12 1.430613
C7 H14 1.090791
C7 H13 1.090591
C7 C8 1.515083
C8 H15 1.091896
C8 H16 1.091143
C9 H18 1.091299
C9 C10 1.515384
C9 H17 1.091347
C10 H20 1.089671
C10 H19 1.091358
C10 H21 1.090175
C11 H22 1.086539
C11 H24 1.089781
C11 H23 1.089755
C12 H27 1.090511
C12 H25 1.086646
C12 H26 1.089931

Solvation input

CPCM Dielectric -0.02120067Eh

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 -1924.22766039 Eh
Nuclear Repulsion 1275.28767712 Eh
Electronic Energy -3199.51533751 Eh
One Electron Energy -5190.54706865 Eh
Two Electron Energy 1991.03173114 Eh
Potential Energy -3843.86455637 Eh
Kinetic Energy 1919.63689598 Eh
Virial Ratio 2.00239148
Dispersion correction -0.011434851 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.61559 -12.27249 0.34310
y -0.76401 0.84812 0.08411
z -1.74183 0.95948 -0.78235
μ [Debye] 2.18188

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22766039 Eh
Final Single Point Energy -1924.23909524
CPCM Dielectric -0.02120067 Eh
Nuclear Repulsion 1275.28767712 Eh
Dispersion correction -0.011434851 Eh

Report data Creative Commons License
This HTML file Creative Commons License