GENERAL INFO

Title: Thiometon_CONF211_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390455
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 2.081652
S1 C7 1.820088
S2 C8 1.805804
S2 C9 1.815892
S3 P4 1.927804
P4 O5 1.597980
P4 O6 1.606691
O5 C11 1.433685
O6 C12 1.425347
C7 H14 1.090893
C7 H13 1.090471
C7 C8 1.515449
C8 H15 1.091548
C8 H16 1.093755
C9 H17 1.091014
C9 C10 1.517321
C9 H18 1.092266
C10 H19 1.090982
C10 H20 1.090283
C10 H21 1.091026
C11 H22 1.091338
C11 H24 1.087654
C11 H23 1.089985
C12 H26 1.091188
C12 H27 1.092941
C12 H25 1.087545

Solvation input

CPCM Dielectric -0.01679870Eh

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 -1924.23547153 Eh
Nuclear Repulsion 1269.12501212 Eh
Electronic Energy -3193.36048364 Eh
One Electron Energy -5177.89961653 Eh
Two Electron Energy 1984.53913289 Eh
Potential Energy -3843.85994108 Eh
Kinetic Energy 1919.62446956 Eh
Virial Ratio 2.00240203
Dispersion correction -0.011484192 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.12252 -12.45244 0.67008
y 0.79575 -0.53414 0.26161
z -6.83222 6.68864 -0.14358
μ [Debye] 1.86447

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23547153 Eh
Final Single Point Energy -1924.24695572
CPCM Dielectric -0.0167987 Eh
Nuclear Repulsion 1269.12501212 Eh
Dispersion correction -0.011484192 Eh

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