GENERAL INFO

Title: Thiometon_CONF216_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390450
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 2.077170
S1 C7 1.836945
S2 C9 1.817199
S2 C8 1.817573
S3 P4 1.922248
P4 O6 1.601561
P4 O5 1.601436
O5 C11 1.429118
O6 C12 1.429165
C7 H13 1.088338
C7 H14 1.090372
C7 C8 1.516604
C8 H15 1.090687
C8 H16 1.089936
C9 H17 1.091638
C9 H18 1.092004
C9 C10 1.515472
C10 H21 1.091748
C10 H19 1.089715
C10 H20 1.089913
C11 H22 1.086886
C11 H24 1.090186
C11 H23 1.091343
C12 H27 1.086993
C12 H26 1.091509
C12 H25 1.090597

Solvation input

CPCM Dielectric -0.01891816Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1924.23976751 Eh
Nuclear Repulsion 1271.72066285 Eh
Electronic Energy -3195.96043035 Eh
One Electron Energy -5182.18976847 Eh
Two Electron Energy 1986.22933812 Eh
Potential Energy -3843.85413420 Eh
Kinetic Energy 1919.61436669 Eh
Virial Ratio 2.00240955
Dispersion correction -0.012822401 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.72565 -11.47804 1.24761
y 3.00215 -2.61504 0.38711
z 10.20790 -9.33618 0.87171
μ [Debye] 3.99172

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23976751 Eh
Final Single Point Energy -1924.25258991
CPCM Dielectric -0.01891816 Eh
Nuclear Repulsion 1271.72066285 Eh
Dispersion correction -0.012822401 Eh

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