GENERAL INFO

Title: Thiometon_CONF364_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390377
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 2.077505
S1 C7 1.836380
S2 C9 1.820040
S2 C8 1.812875
S3 P4 1.920969
P4 O5 1.601466
P4 O6 1.600845
O5 C11 1.428708
O6 C12 1.429753
C7 H14 1.089199
C7 C8 1.516686
C7 H13 1.090045
C8 H16 1.090671
C8 H15 1.089993
C9 C10 1.516979
C9 H17 1.091787
C9 H18 1.091457
C10 H20 1.090718
C10 H21 1.090685
C10 H19 1.090493
C11 H23 1.090560
C11 H22 1.091571
C11 H24 1.087200
C12 H26 1.087445
C12 H27 1.090229
C12 H25 1.091745

Solvation input

CPCM Dielectric -0.01870753Eh

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 -1924.24020793 Eh
Nuclear Repulsion 1261.47367742 Eh
Electronic Energy -3185.71388534 Eh
One Electron Energy -5161.75216952 Eh
Two Electron Energy 1976.03828418 Eh
Potential Energy -3843.85533912 Eh
Kinetic Energy 1919.61513119 Eh
Virial Ratio 2.00240938
Dispersion correction -0.011985330 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.26051 -15.10107 1.15944
y -8.76739 8.20933 -0.55806
z -1.78213 1.42164 -0.36049
μ [Debye] 3.39660

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.24020793 Eh
Final Single Point Energy -1924.25219326
CPCM Dielectric -0.01870753 Eh
Nuclear Repulsion 1261.47367742 Eh
Dispersion correction -0.011985330 Eh

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