GENERAL INFO

Title: Thiometon_CONF263_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390421
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 2.068533
S1 C7 1.838265
S2 C8 1.813737
S2 C9 1.818644
S3 P4 1.922734
P4 O6 1.599910
P4 O5 1.608668
O5 C11 1.429055
O6 C12 1.432709
C7 H13 1.088614
C7 C8 1.515521
C7 H14 1.089921
C8 H16 1.089750
C8 H15 1.090732
C9 H18 1.091523
C9 H17 1.091088
C9 C10 1.515250
C10 H20 1.090001
C10 H21 1.092207
C10 H19 1.090860
C11 H24 1.087248
C11 H23 1.090633
C11 H22 1.091602
C12 H25 1.089924
C12 H27 1.087333
C12 H26 1.091000

Solvation input

CPCM Dielectric -0.01941303Eh

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 -1924.23898055 Eh
Nuclear Repulsion 1274.83319590 Eh
Electronic Energy -3199.07217644 Eh
One Electron Energy -5188.37824690 Eh
Two Electron Energy 1989.30607045 Eh
Potential Energy -3843.84740846 Eh
Kinetic Energy 1919.60842791 Eh
Virial Ratio 2.00241224
Dispersion correction -0.012910024 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.32403 -11.30736 1.01667
y -1.95157 1.93322 -0.01835
z 15.00213 -13.22123 1.78090
μ [Debye] 5.21258

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23898055 Eh
Final Single Point Energy -1924.25189057
CPCM Dielectric -0.01941303 Eh
Nuclear Repulsion 1274.8331959 Eh
Dispersion correction -0.012910024 Eh

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