GENERAL INFO

Title: Thiometon_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390302
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 1.827479
S1 P4 2.090577
S2 C9 1.820601
S2 C8 1.813122
S3 P4 1.922506
P4 O5 1.597463
P4 O6 1.603508
O5 C11 1.433488
O6 C12 1.431167
C7 C8 1.515122
C7 H13 1.090022
C7 H14 1.089446
C8 H16 1.090122
C8 H15 1.091164
C9 H18 1.090663
C9 H17 1.090621
C9 C10 1.516232
C10 H20 1.089730
C10 H19 1.090389
C10 H21 1.090455
C11 H23 1.088901
C11 H22 1.086560
C11 H24 1.090850
C12 H26 1.090322
C12 H25 1.086491
C12 H27 1.090340

Solvation input

CPCM Dielectric -0.01853671Eh

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 -1924.22847684 Eh
Nuclear Repulsion 1259.65283162 Eh
Electronic Energy -3183.88130846 Eh
One Electron Energy -5158.74322511 Eh
Two Electron Energy 1974.86191665 Eh
Potential Energy -3843.85286840 Eh
Kinetic Energy 1919.62439156 Eh
Virial Ratio 2.00239843
Dispersion correction -0.011317615 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.07167 -9.18553 -1.11387
y -0.74755 1.84212 1.09457
z -0.99883 0.74923 -0.24960
μ [Debye] 4.01981

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22847684 Eh
Final Single Point Energy -1924.23979446
CPCM Dielectric -0.01853671 Eh
Nuclear Repulsion 1259.65283162 Eh
Dispersion correction -0.011317615 Eh

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