GENERAL INFO

Title: Thiometon_CONF69_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390345
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 2.075170
S1 C7 1.837483
S2 C9 1.817959
S2 C8 1.817220
S3 P4 1.929809
P4 O5 1.603879
P4 O6 1.599056
O5 C11 1.429820
O6 C12 1.432920
C7 H14 1.088888
C7 C8 1.515226
C7 H13 1.090068
C8 H16 1.090851
C8 H15 1.090279
C9 H17 1.091872
C9 H18 1.091717
C9 C10 1.515497
C10 H20 1.089936
C10 H21 1.090020
C10 H19 1.092427
C11 H24 1.090581
C11 H23 1.091141
C11 H22 1.087440
C12 H27 1.090294
C12 H25 1.087187
C12 H26 1.090312

Solvation input

CPCM Dielectric -0.01501058Eh

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 -1924.23583107 Eh
Nuclear Repulsion 1266.03126995 Eh
Electronic Energy -3190.26710101 Eh
One Electron Energy -5171.54516144 Eh
Two Electron Energy 1981.27806043 Eh
Potential Energy -3843.85205452 Eh
Kinetic Energy 1919.61622345 Eh
Virial Ratio 2.00240653
Dispersion correction -0.011899006 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.95863 -5.84133 -0.88271
y -7.75563 7.43789 -0.31774
z -2.28546 2.31961 0.03415
μ [Debye] 2.38618

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23583107 Eh
Final Single Point Energy -1924.24773007
CPCM Dielectric -0.01501058 Eh
Nuclear Repulsion 1266.03126995 Eh
Dispersion correction -0.011899006 Eh

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