GENERAL INFO

Title: isoprothiolane_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398054
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 1.813566
S1 C8 1.747056
S2 C10 1.815009
S2 C8 1.747695
O3 C11 1.447096
O3 C13 1.319915
O4 C14 1.322777
O4 C12 1.450178
O5 C13 1.213263
O6 C14 1.207623
C7 C13 1.470705
C7 C8 1.368443
C7 C14 1.479711
C9 H20 1.090245
C9 H19 1.090237
C9 C10 1.504522
C10 H22 1.090477
C10 H21 1.090577
C11 C15 1.515857
C11 H23 1.092550
C11 C16 1.513349
C12 H24 1.092478
C12 C17 1.516424
C12 C18 1.514359
C15 H27 1.091599
C15 H25 1.090662
C15 H26 1.090040
C16 H30 1.091536
C16 H29 1.090759
C16 H28 1.090265
C17 H31 1.090671
C17 H32 1.091086
C17 H33 1.092341
C18 H36 1.090478
C18 H35 1.091942
C18 H34 1.090940

Solvation input

CPCM Dielectric -0.02859114Eh

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 -1565.55629931 Eh
Nuclear Repulsion 1704.66965055 Eh
Electronic Energy -3270.22594985 Eh
One Electron Energy -5540.34027017 Eh
Two Electron Energy 2270.11432031 Eh
Potential Energy -3126.42505638 Eh
Kinetic Energy 1560.86875708 Eh
Virial Ratio 2.00300316
Dispersion correction -0.015488797 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.40932 -16.03716 -1.62785
y -4.33447 2.84871 -1.48576
z 6.44709 -5.61896 0.82813
μ [Debye] 5.98440

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1565.55629931 Eh
Final Single Point Energy -1565.5717881
CPCM Dielectric -0.02859114 Eh
Nuclear Repulsion 1704.66965055 Eh
Dispersion correction -0.015488797 Eh

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