GENERAL INFO

Title: Thiometon_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390230
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 2.097810
S1 C7 1.830250
S2 C8 1.813518
S2 C9 1.824030
S3 P4 1.923161
P4 O5 1.596569
P4 O6 1.605775
O5 C11 1.434722
O6 C12 1.429353
C7 H14 1.089571
C7 H13 1.087948
C7 C8 1.513831
C8 H16 1.090840
C8 H15 1.090957
C9 C10 1.516569
C9 H18 1.090637
C9 H17 1.091321
C10 H19 1.089492
C10 H21 1.089776
C10 H20 1.091758
C11 H22 1.091237
C11 H23 1.086508
C11 H24 1.088787
C12 H27 1.086746
C12 H25 1.090614
C12 H26 1.091121

Solvation input

CPCM Dielectric -0.01940479Eh

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 -1924.22596919 Eh
Nuclear Repulsion 1266.93737736 Eh
Electronic Energy -3191.16334656 Eh
One Electron Energy -5173.11916032 Eh
Two Electron Energy 1981.95581377 Eh
Potential Energy -3843.84623186 Eh
Kinetic Energy 1919.62026267 Eh
Virial Ratio 2.00239928
Dispersion correction -0.012059346 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.12620 -8.07135 -0.94515
y 0.19673 0.95739 1.15412
z -1.96731 1.66629 -0.30102
μ [Debye] 3.86813

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22596919 Eh
Final Single Point Energy -1924.23802854
CPCM Dielectric -0.01940479 Eh
Nuclear Repulsion 1266.93737736 Eh
Dispersion correction -0.012059346 Eh

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