GENERAL INFO

Title: Thiometon_CONF65_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390188
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 2.097303
S1 C7 1.830542
S2 C8 1.812144
S2 C9 1.823140
S3 P4 1.922461
P4 O5 1.595386
P4 O6 1.605811
O5 C11 1.433081
O6 C12 1.428583
C7 H14 1.089965
C7 H13 1.088812
C7 C8 1.513792
C8 H16 1.091063
C8 H15 1.090775
C9 H17 1.090363
C9 H18 1.090736
C9 C10 1.517343
C10 H19 1.090732
C10 H21 1.089719
C10 H20 1.090441
C11 H24 1.091270
C11 H22 1.086615
C11 H23 1.088965
C12 H27 1.090451
C12 H26 1.086777
C12 H25 1.091085

Solvation input

CPCM Dielectric -0.01932901Eh

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 -1924.22646098 Eh
Nuclear Repulsion 1257.58507372 Eh
Electronic Energy -3181.81153470 Eh
One Electron Energy -5154.46724373 Eh
Two Electron Energy 1972.65570903 Eh
Potential Energy -3843.85127679 Eh
Kinetic Energy 1919.62481581 Eh
Virial Ratio 2.00239716
Dispersion correction -0.011415714 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.44824 -9.40293 -0.95469
y -1.78091 2.85275 1.07184
z -4.90172 4.35472 -0.54700
μ [Debye] 3.90435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22646098 Eh
Final Single Point Energy -1924.23787669
CPCM Dielectric -0.01932901 Eh
Nuclear Repulsion 1257.58507372 Eh
Dispersion correction -0.011415714 Eh

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