GENERAL INFO

Title: Thiometon_CONF191_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390256
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 2.084696
S1 C7 1.829195
S2 C9 1.818758
S2 C8 1.814106
S3 P4 1.927094
P4 O6 1.606468
P4 O5 1.599308
O5 C11 1.435108
O6 C12 1.427542
C7 H14 1.090641
C7 H13 1.089008
C7 C8 1.514658
C8 H16 1.090691
C8 H15 1.090492
C9 H18 1.091061
C9 H17 1.090887
C9 C10 1.515731
C10 H19 1.091576
C10 H21 1.090191
C10 H20 1.089541
C11 H22 1.086300
C11 H24 1.089246
C11 H23 1.090614
C12 H27 1.090584
C12 H25 1.091238
C12 H26 1.087018

Solvation input

CPCM Dielectric -0.02105377Eh

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 -1924.22829005 Eh
Nuclear Repulsion 1244.15171918 Eh
Electronic Energy -3168.38000923 Eh
One Electron Energy -5127.65977239 Eh
Two Electron Energy 1959.27976316 Eh
Potential Energy -3843.85050713 Eh
Kinetic Energy 1919.62221708 Eh
Virial Ratio 2.00239947
Dispersion correction -0.011253790 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.17392 -11.13224 0.04168
y 0.75843 0.11168 0.87011
z -10.80703 9.51049 -1.29654
μ [Debye] 3.97029

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22829005 Eh
Final Single Point Energy -1924.23954384
CPCM Dielectric -0.02105377 Eh
Nuclear Repulsion 1244.15171918 Eh
Dispersion correction -0.011253790 Eh

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