GENERAL INFO

Title: Thiometon_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390456
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 C7 1.823504
S1 P4 2.092735
S2 C8 1.812378
S2 C9 1.818690
S3 P4 1.923791
P4 O6 1.607821
P4 O5 1.593152
O5 C11 1.429346
O6 C12 1.427344
C7 H14 1.090023
C7 C8 1.516296
C7 H13 1.091776
C8 H15 1.090712
C8 H16 1.092804
C9 H18 1.091891
C9 C10 1.514594
C9 H17 1.091614
C10 H19 1.089297
C10 H21 1.092101
C10 H20 1.090467
C11 H23 1.087288
C11 H24 1.090223
C11 H22 1.090620
C12 H27 1.090967
C12 H26 1.087619
C12 H25 1.090891

Solvation input

CPCM Dielectric -0.01789935Eh

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 -1924.23377630 Eh
Nuclear Repulsion 1307.63032999 Eh
Electronic Energy -3231.86410629 Eh
One Electron Energy -5255.42900219 Eh
Two Electron Energy 2023.56489590 Eh
Potential Energy -3843.85874688 Eh
Kinetic Energy 1919.62497058 Eh
Virial Ratio 2.00240089
Dispersion correction -0.012541441 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.98867 -9.58868 0.39999
y 1.74133 -0.24147 1.49986
z -1.45517 0.86482 -0.59034
μ [Debye] 4.22129

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2337763 Eh
Final Single Point Energy -1924.24631774
CPCM Dielectric -0.01789935 Eh
Nuclear Repulsion 1307.63032999 Eh
Dispersion correction -0.012541441 Eh

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