GENERAL INFO

Title: Thiometon_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390220
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 1.833344
S1 P4 2.089579
S2 C8 1.814035
S2 C9 1.823856
S3 P4 1.922540
P4 O5 1.596448
P4 O6 1.602314
O5 C11 1.432785
O6 C12 1.430065
C7 H14 1.089397
C7 H13 1.088163
C7 C8 1.514412
C8 H15 1.091077
C8 H16 1.090328
C9 C10 1.516457
C9 H18 1.090719
C9 H17 1.091293
C10 H20 1.089561
C10 H19 1.089872
C10 H21 1.091835
C11 H24 1.091063
C11 H22 1.086812
C11 H23 1.089092
C12 H25 1.090276
C12 H26 1.086849
C12 H27 1.090485

Solvation input

CPCM Dielectric -0.01891700Eh

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 -1924.22641128 Eh
Nuclear Repulsion 1262.69241512 Eh
Electronic Energy -3186.91882641 Eh
One Electron Energy -5164.76332986 Eh
Two Electron Energy 1977.84450346 Eh
Potential Energy -3843.85260275 Eh
Kinetic Energy 1919.62619147 Eh
Virial Ratio 2.00239641
Dispersion correction -0.011685974 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.45898 -7.54447 -1.08549
y 0.30833 0.85625 1.16458
z 1.27237 -1.17323 0.09914
μ [Debye] 4.05443

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22641128 Eh
Final Single Point Energy -1924.23809726
CPCM Dielectric -0.018917 Eh
Nuclear Repulsion 1262.69241512 Eh
Dispersion correction -0.011685974 Eh

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