GENERAL INFO

Title: Thiometon_CONF79_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390334
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 2.093787
S1 C7 1.823823
S2 C8 1.812698
S2 C9 1.817379
S3 P4 1.921840
P4 O5 1.603435
P4 O6 1.596283
O5 C11 1.428856
O6 C12 1.431225
C7 H13 1.091065
C7 C8 1.514492
C7 H14 1.090646
C8 H16 1.092501
C8 H15 1.090807
C9 H18 1.092203
C9 C10 1.514899
C9 H17 1.088923
C10 H19 1.090171
C10 H21 1.091879
C10 H20 1.090210
C11 H24 1.090728
C11 H22 1.090664
C11 H23 1.087076
C12 H25 1.090960
C12 H26 1.089465
C12 H27 1.086899

Solvation input

CPCM Dielectric -0.01709474Eh

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 -1924.23569387 Eh
Nuclear Repulsion 1297.79390470 Eh
Electronic Energy -3222.02959858 Eh
One Electron Energy -5234.77824937 Eh
Two Electron Energy 2012.74865080 Eh
Potential Energy -3843.86012095 Eh
Kinetic Energy 1919.62442707 Eh
Virial Ratio 2.00240217
Dispersion correction -0.013323271 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.62512 -4.40232 -0.77721
y -4.65557 4.97454 0.31897
z -9.34319 7.98641 -1.35678
μ [Debye] 4.05625

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23569387 Eh
Final Single Point Energy -1924.24901715
CPCM Dielectric -0.01709474 Eh
Nuclear Repulsion 1297.7939047 Eh
Dispersion correction -0.013323271 Eh

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