GENERAL INFO

Title: Thiometon_CONF59_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390195
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 2.083457
S1 C7 1.829307
S2 C8 1.813366
S2 C9 1.818627
S3 P4 1.927182
P4 O5 1.599048
P4 O6 1.606785
O5 C11 1.435327
O6 C12 1.428295
C7 H14 1.089929
C7 H13 1.088634
C7 C8 1.514527
C8 H16 1.090646
C8 H15 1.090556
C9 H18 1.090814
C9 H17 1.091056
C9 C10 1.514987
C10 H20 1.089673
C10 H19 1.089986
C10 H21 1.091720
C11 H23 1.086548
C11 H24 1.090266
C11 H22 1.089441
C12 H26 1.091753
C12 H25 1.090320
C12 H27 1.086892

Solvation input

CPCM Dielectric -0.01735584Eh

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 -1924.22791572 Eh
Nuclear Repulsion 1274.50228462 Eh
Electronic Energy -3198.73020034 Eh
One Electron Energy -5188.38120965 Eh
Two Electron Energy 1989.65100931 Eh
Potential Energy -3843.86602799 Eh
Kinetic Energy 1919.63811226 Eh
Virial Ratio 2.00239097
Dispersion correction -0.012333571 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.61426 -6.44312 -0.82887
y -9.30386 8.85302 -0.45084
z -2.80003 2.57274 -0.22729
μ [Debye] 2.46690

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22791572 Eh
Final Single Point Energy -1924.2402493
CPCM Dielectric -0.01735584 Eh
Nuclear Repulsion 1274.50228462 Eh
Dispersion correction -0.012333571 Eh

Report data Creative Commons License
This HTML file Creative Commons License