GENERAL INFO

Title: Thiometon_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390246
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 1.824137
S1 P4 2.089136
S2 C8 1.811813
S2 C9 1.818098
S3 P4 1.924035
P4 O6 1.608400
P4 O5 1.594699
O5 C11 1.431731
O6 C12 1.429354
C7 H14 1.089759
C7 C8 1.515810
C7 H13 1.091152
C8 H15 1.090257
C8 H16 1.092460
C9 H18 1.091502
C9 C10 1.514818
C9 H17 1.091160
C10 H19 1.089374
C10 H21 1.091620
C10 H20 1.090321
C11 H23 1.086627
C11 H24 1.089674
C11 H22 1.090083
C12 H26 1.086853
C12 H27 1.090474
C12 H25 1.090440

Solvation input

CPCM Dielectric -0.02102453Eh

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 -1924.22509011 Eh
Nuclear Repulsion 1308.92872604 Eh
Electronic Energy -3233.15381615 Eh
One Electron Energy -5258.10094812 Eh
Two Electron Energy 2024.94713197 Eh
Potential Energy -3843.86204640 Eh
Kinetic Energy 1919.63695629 Eh
Virial Ratio 2.00239010
Dispersion correction -0.012577119 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.04506 -9.58818 0.45688
y 1.81171 -0.21919 1.59251
z -1.18670 0.57342 -0.61328
μ [Debye] 4.49040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22509011 Eh
Final Single Point Energy -1924.23766723
CPCM Dielectric -0.02102453 Eh
Nuclear Repulsion 1308.92872604 Eh
Dispersion correction -0.012577119 Eh

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