GENERAL INFO

Title: isoprothiolane_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398053
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 1.812668
S1 C8 1.749197
S2 C10 1.817230
S2 C8 1.744998
O3 C11 1.445320
O3 C13 1.320394
O4 C14 1.324280
O4 C12 1.448540
O5 C13 1.213132
O6 C14 1.207519
C7 C14 1.481443
C7 C13 1.467221
C7 C8 1.366295
C9 H19 1.090291
C9 H20 1.090101
C9 C10 1.504830
C10 H22 1.090314
C10 H21 1.090308
C11 H23 1.092556
C11 C16 1.515796
C11 C15 1.513325
C12 H24 1.092450
C12 C17 1.513023
C12 C18 1.516402
C15 H26 1.091394
C15 H27 1.089986
C15 H25 1.090671
C16 H30 1.089778
C16 H29 1.090768
C16 H28 1.091358
C17 H31 1.090862
C17 H33 1.090078
C17 H32 1.091330
C18 H36 1.090311
C18 H34 1.091024
C18 H35 1.090601

Solvation input

CPCM Dielectric -0.02868154Eh

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 -1565.55658016 Eh
Nuclear Repulsion 1707.29008009 Eh
Electronic Energy -3272.84666025 Eh
One Electron Energy -5545.56087209 Eh
Two Electron Energy 2272.71421184 Eh
Potential Energy -3126.43958913 Eh
Kinetic Energy 1560.88300897 Eh
Virial Ratio 2.00299418
Dispersion correction -0.015671329 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.81214 -15.28884 -1.47670
y -4.77216 3.20727 -1.56489
z 0.71176 0.07315 0.78491
μ [Debye] 5.82155

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1565.55658016 Eh
Final Single Point Energy -1565.57225149
CPCM Dielectric -0.02868154 Eh
Nuclear Repulsion 1707.29008009 Eh
Dispersion correction -0.015671329 Eh

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