GENERAL INFO

Title: Thiometon_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390214
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 2.082902
S1 C7 1.820732
S2 C9 1.816058
S2 C8 1.806122
S3 P4 1.922686
P4 O5 1.604060
P4 O6 1.597754
O5 C11 1.431575
O6 C12 1.434749
C7 H13 1.089620
C7 C8 1.516677
C7 H14 1.090127
C8 H15 1.090605
C8 H16 1.091866
C9 H17 1.091376
C9 C10 1.515653
C9 H18 1.091195
C10 H21 1.091418
C10 H19 1.090113
C10 H20 1.089869
C11 H23 1.086784
C11 H24 1.090085
C11 H22 1.090517
C12 H27 1.086658
C12 H25 1.089961
C12 H26 1.089255

Solvation input

CPCM Dielectric -0.02095954Eh

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 -1924.22806002 Eh
Nuclear Repulsion 1285.94139471 Eh
Electronic Energy -3210.16945474 Eh
One Electron Energy -5211.54475330 Eh
Two Electron Energy 2001.37529856 Eh
Potential Energy -3843.86268862 Eh
Kinetic Energy 1919.63462860 Eh
Virial Ratio 2.00239287
Dispersion correction -0.012142705 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.75319 -14.44673 1.30646
y 5.20852 -3.44897 1.75955
z -2.94881 3.18468 0.23586
μ [Debye] 5.60263

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22806002 Eh
Final Single Point Energy -1924.24020273
CPCM Dielectric -0.02095954 Eh
Nuclear Repulsion 1285.94139471 Eh
Dispersion correction -0.012142705 Eh

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