GENERAL INFO

Title: Thiometon_CONF221_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390446
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 2.087770
S1 C7 1.834984
S2 C8 1.813786
S2 C9 1.819226
S3 P4 1.921479
P4 O5 1.596713
P4 O6 1.601741
O5 C11 1.431258
O6 C12 1.429608
C7 H13 1.088804
C7 H14 1.089537
C7 C8 1.515531
C8 H15 1.091384
C8 H16 1.090421
C9 H18 1.090917
C9 H17 1.091444
C9 C10 1.517936
C10 H20 1.090482
C10 H21 1.090466
C10 H19 1.090704
C11 H24 1.089608
C11 H23 1.087239
C11 H22 1.091208
C12 H27 1.087230
C12 H25 1.090984
C12 H26 1.090665

Solvation input

CPCM Dielectric -0.01872411Eh

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 -1924.23709466 Eh
Nuclear Repulsion 1230.47984115 Eh
Electronic Energy -3154.71693581 Eh
One Electron Energy -5100.44018895 Eh
Two Electron Energy 1945.72325314 Eh
Potential Energy -3843.84553796 Eh
Kinetic Energy 1919.60844330 Eh
Virial Ratio 2.00241125
Dispersion correction -0.010289706 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.56489 -14.57909 -0.01419
y 8.92945 -6.30785 2.62161
z -1.70459 1.41910 -0.28549
μ [Debye] 6.70309

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23709466 Eh
Final Single Point Energy -1924.24738436
CPCM Dielectric -0.01872411 Eh
Nuclear Repulsion 1230.47984115 Eh
Dispersion correction -0.010289706 Eh

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