GENERAL INFO

Title: Thiometon_CONF224_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390242
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 2.086607
S1 C7 1.835638
S2 C8 1.811783
S2 C9 1.818473
S3 P4 1.923183
P4 O5 1.596866
P4 O6 1.603355
O5 C11 1.434108
O6 C12 1.431477
C7 H13 1.089175
C7 H14 1.089799
C7 C8 1.514465
C8 H15 1.091379
C8 H16 1.090108
C9 H17 1.091179
C9 H18 1.090614
C9 C10 1.516605
C10 H20 1.090168
C10 H21 1.090224
C10 H19 1.090120
C11 H22 1.088952
C11 H24 1.086671
C11 H23 1.090658
C12 H25 1.086591
C12 H26 1.090322
C12 H27 1.090191

Solvation input

CPCM Dielectric -0.02205335Eh

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 -1924.22771027 Eh
Nuclear Repulsion 1232.71628786 Eh
Electronic Energy -3156.94399813 Eh
One Electron Energy -5104.95741531 Eh
Two Electron Energy 1948.01341718 Eh
Potential Energy -3843.84750141 Eh
Kinetic Energy 1919.61979114 Eh
Virial Ratio 2.00240043
Dispersion correction -0.010318493 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.51524 -14.50532 0.00992
y 8.96367 -6.18957 2.77410
z -1.40174 1.14047 -0.26126
μ [Debye] 7.08245

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22771027 Eh
Final Single Point Energy -1924.23802876
CPCM Dielectric -0.02205335 Eh
Nuclear Repulsion 1232.71628786 Eh
Dispersion correction -0.010318493 Eh

Report data Creative Commons License
This HTML file Creative Commons License