GENERAL INFO

Title: isoprothiolane_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398055
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H18O4S2
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 C9 1.813465
S1 C8 1.748156
S2 C8 1.745427
S2 C10 1.816526
O3 C11 1.446484
O3 C13 1.319569
O4 C14 1.324400
O4 C12 1.448351
O5 C13 1.214052
O6 C14 1.207107
C7 C13 1.469768
C7 C8 1.371027
C7 C14 1.479295
C9 H19 1.090146
C9 H20 1.090270
C9 C10 1.503531
C10 H21 1.090351
C10 H22 1.090381
C11 C15 1.516271
C11 C16 1.513169
C11 H23 1.092539
C12 H24 1.092750
C12 C17 1.516212
C12 C18 1.513160
C15 H25 1.090614
C15 H27 1.091381
C15 H26 1.089533
C16 H30 1.091350
C16 H28 1.090095
C16 H29 1.090607
C17 H32 1.089151
C17 H31 1.090741
C17 H33 1.091103
C18 H35 1.090535
C18 H36 1.091254
C18 H34 1.090067

Solvation input

CPCM Dielectric -0.02836666Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1565.55558754 Eh
Nuclear Repulsion 1707.60556917 Eh
Electronic Energy -3273.16115671 Eh
One Electron Energy -5546.24800795 Eh
Two Electron Energy 2273.08685124 Eh
Potential Energy -3126.43882007 Eh
Kinetic Energy 1560.88323253 Eh
Virial Ratio 2.00299340
Dispersion correction -0.015641740 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.23137 -14.84594 -1.61457
y -4.66193 3.13926 -1.52267
z 0.32222 -0.95542 -0.63320
μ [Debye] 5.86616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1565.55558754 Eh
Final Single Point Energy -1565.57122928
CPCM Dielectric -0.02836666 Eh
Nuclear Repulsion 1707.60556917 Eh
Dispersion correction -0.015641740 Eh

Report data Creative Commons License
This HTML file Creative Commons License