GENERAL INFO

Title: Thiometon_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390386
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 2.091503
S1 C7 1.834753
S2 C9 1.824765
S2 C8 1.814074
S3 P4 1.922583
P4 O6 1.595528
P4 O5 1.603149
O5 C11 1.429311
O6 C12 1.432121
C7 H14 1.088648
C7 C8 1.514391
C7 H13 1.090030
C8 H16 1.091430
C8 H15 1.090262
C9 H17 1.090685
C9 H18 1.090811
C9 C10 1.516077
C10 H21 1.092200
C10 H20 1.090130
C10 H19 1.089781
C11 H22 1.090373
C11 H24 1.090498
C11 H23 1.086684
C12 H26 1.087187
C12 H25 1.089578
C12 H27 1.091637

Solvation input

CPCM Dielectric -0.01617823Eh

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 -1924.23560840 Eh
Nuclear Repulsion 1262.89512564 Eh
Electronic Energy -3187.13073403 Eh
One Electron Energy -5165.12957325 Eh
Two Electron Energy 1977.99883922 Eh
Potential Energy -3843.85437054 Eh
Kinetic Energy 1919.61876214 Eh
Virial Ratio 2.00240508
Dispersion correction -0.011669096 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.55643 -6.74518 -1.18875
y -1.11897 2.07848 0.95951
z -3.12580 2.84351 -0.28229
μ [Debye] 3.94877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2356084 Eh
Final Single Point Energy -1924.24727749
CPCM Dielectric -0.01617823 Eh
Nuclear Repulsion 1262.89512564 Eh
Dispersion correction -0.011669096 Eh

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