GENERAL INFO

Title: Thiometon_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390338
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 2.093858
S1 C7 1.824541
S2 C8 1.814675
S2 C9 1.820162
S3 P4 1.920450
P4 O5 1.597279
P4 O6 1.603770
O5 C11 1.431128
O6 C12 1.428175
C7 H14 1.090917
C7 C8 1.513920
C7 H13 1.090666
C8 H16 1.090596
C8 H15 1.092691
C9 H17 1.092053
C9 H18 1.088333
C9 C10 1.515239
C10 H20 1.090007
C10 H21 1.092035
C10 H19 1.090167
C11 H22 1.087101
C11 H23 1.089585
C11 H24 1.091363
C12 H26 1.090827
C12 H25 1.087261
C12 H27 1.091279

Solvation input

CPCM Dielectric -0.01708586Eh

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 -1924.23550997 Eh
Nuclear Repulsion 1298.09336879 Eh
Electronic Energy -3222.32887877 Eh
One Electron Energy -5235.38380043 Eh
Two Electron Energy 2013.05492166 Eh
Potential Energy -3843.85226995 Eh
Kinetic Energy 1919.61675998 Eh
Virial Ratio 2.00240608
Dispersion correction -0.013317257 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.67412 -6.25373 -0.57961
y 2.59351 -1.40621 1.18730
z 8.67461 -7.77047 0.90414
μ [Debye] 4.06933

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23550997 Eh
Final Single Point Energy -1924.24882723
CPCM Dielectric -0.01708586 Eh
Nuclear Repulsion 1298.09336879 Eh
Dispersion correction -0.013317257 Eh

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