GENERAL INFO

Title: Thiometon_CONF198_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390463
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 2.081205
S1 C7 1.831468
S2 C8 1.813618
S2 C9 1.818908
S3 P4 1.926996
P4 O5 1.605174
P4 O6 1.599199
O5 C11 1.427403
O6 C12 1.433637
C7 H14 1.088770
C7 H13 1.090580
C7 C8 1.514697
C8 H15 1.090411
C8 H16 1.090972
C9 H17 1.091414
C9 C10 1.515554
C9 H18 1.091282
C10 H21 1.090694
C10 H20 1.092041
C10 H19 1.089986
C11 H22 1.087445
C11 H24 1.090932
C11 H23 1.091538
C12 H27 1.090730
C12 H25 1.087039
C12 H26 1.090004

Solvation input

CPCM Dielectric -0.01715213Eh

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 -1924.23686826 Eh
Nuclear Repulsion 1239.97485685 Eh
Electronic Energy -3164.21172511 Eh
One Electron Energy -5119.44751909 Eh
Two Electron Energy 1955.23579398 Eh
Potential Energy -3843.86120692 Eh
Kinetic Energy 1919.62433866 Eh
Virial Ratio 2.00240283
Dispersion correction -0.010756279 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.08846 -12.99950 0.08895
y 3.69360 -2.47038 1.22322
z 4.84594 -4.15201 0.69393
μ [Debye] 3.58178

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23686826 Eh
Final Single Point Energy -1924.24762454
CPCM Dielectric -0.01715213 Eh
Nuclear Repulsion 1239.97485685 Eh
Dispersion correction -0.010756279 Eh

Report data Creative Commons License
This HTML file Creative Commons License