GENERAL INFO

Title: Thiometon_CONF193_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390255
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 2.084258
S1 C7 1.829581
S2 C9 1.817291
S2 C8 1.812178
S3 P4 1.927324
P4 O6 1.606777
P4 O5 1.598423
O5 C11 1.437131
O6 C12 1.428068
C7 H14 1.090823
C7 H13 1.088810
C7 C8 1.513895
C8 H16 1.090864
C8 H15 1.090602
C9 H18 1.091128
C9 H17 1.091241
C9 C10 1.514923
C10 H19 1.091631
C10 H21 1.090315
C10 H20 1.089666
C11 H22 1.086614
C11 H24 1.089277
C11 H23 1.090413
C12 H27 1.090563
C12 H25 1.092148
C12 H26 1.086949

Solvation input

CPCM Dielectric -0.02081481Eh

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 -1924.22819653 Eh
Nuclear Repulsion 1244.27172248 Eh
Electronic Energy -3168.49991900 Eh
One Electron Energy -5127.95869742 Eh
Two Electron Energy 1959.45877841 Eh
Potential Energy -3843.85580091 Eh
Kinetic Energy 1919.62760438 Eh
Virial Ratio 2.00239661
Dispersion correction -0.011165832 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.34875 -11.34088 0.00786
y 0.85137 0.06523 0.91660
z -10.09634 8.87534 -1.22100
μ [Debye] 3.88077

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22819653 Eh
Final Single Point Energy -1924.23936236
CPCM Dielectric -0.02081481 Eh
Nuclear Repulsion 1244.27172248 Eh
Dispersion correction -0.011165832 Eh

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