GENERAL INFO

Title: Thiometon_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390313
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 2.086032
S1 C7 1.836255
S2 C9 1.818832
S2 C8 1.813580
S3 P4 1.923034
P4 O6 1.596435
P4 O5 1.603203
O5 C11 1.431066
O6 C12 1.433588
C7 H14 1.089079
C7 C8 1.513705
C7 H13 1.089167
C8 H16 1.090533
C8 H15 1.090269
C9 C10 1.514998
C9 H17 1.091226
C9 H18 1.090845
C10 H21 1.089733
C10 H19 1.090209
C10 H20 1.091660
C11 H23 1.090091
C11 H22 1.086566
C11 H24 1.090270
C12 H25 1.090727
C12 H27 1.086730
C12 H26 1.088762

Solvation input

CPCM Dielectric -0.01869547Eh

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 -1924.22808544 Eh
Nuclear Repulsion 1266.11416036 Eh
Electronic Energy -3190.34224579 Eh
One Electron Energy -5171.69150360 Eh
Two Electron Energy 1981.34925780 Eh
Potential Energy -3843.85517768 Eh
Kinetic Energy 1919.62709224 Eh
Virial Ratio 2.00239682
Dispersion correction -0.011827123 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.88266 -7.09931 -1.21665
y -1.00543 2.07420 1.06878
z 1.16735 -1.16711 0.00024
μ [Debye] 4.11624

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22808544 Eh
Final Single Point Energy -1924.23991256
CPCM Dielectric -0.01869547 Eh
Nuclear Repulsion 1266.11416036 Eh
Dispersion correction -0.011827123 Eh

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