GENERAL INFO

Title: Thiometon_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390183
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 2.077930
S1 C7 1.828539
S2 C8 1.811009
S2 C9 1.819116
S3 P4 1.927253
P4 O5 1.603778
P4 O6 1.601286
O5 C11 1.430166
O6 C12 1.434680
C7 H14 1.089914
C7 H13 1.089648
C7 C8 1.516714
C8 H16 1.089809
C8 H15 1.090530
C9 H18 1.090940
C9 H17 1.091070
C9 C10 1.515255
C10 H20 1.091343
C10 H19 1.089439
C10 H21 1.090186
C11 H24 1.089243
C11 H23 1.090021
C11 H22 1.085954
C12 H26 1.088825
C12 H27 1.085688
C12 H25 1.089284

Solvation input

CPCM Dielectric -0.01715222Eh

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 -1924.22904547 Eh
Nuclear Repulsion 1284.31301129 Eh
Electronic Energy -3208.54205675 Eh
One Electron Energy -5208.02048361 Eh
Two Electron Energy 1999.47842686 Eh
Potential Energy -3843.87048098 Eh
Kinetic Energy 1919.64143551 Eh
Virial Ratio 2.00238983
Dispersion correction -0.012758448 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.98560 -4.91055 -0.92495
y -8.22599 7.97254 -0.25346
z -2.63035 2.73774 0.10740
μ [Debye] 2.45295

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22904547 Eh
Final Single Point Energy -1924.24180392
CPCM Dielectric -0.01715222 Eh
Nuclear Repulsion 1284.31301129 Eh
Dispersion correction -0.012758448 Eh

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