GENERAL INFO

Title: isoprothiolane_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398052
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 C8 1.747340
S1 C9 1.813784
S2 C8 1.747893
S2 C10 1.814700
O3 C11 1.446430
O3 C13 1.320440
O4 C14 1.322581
O4 C12 1.448243
O5 C13 1.211201
O6 C14 1.208614
C7 C8 1.366370
C7 C13 1.473306
C7 C14 1.475927
C9 H20 1.090030
C9 H19 1.090128
C9 C10 1.504756
C10 H21 1.090494
C10 H22 1.090167
C11 C16 1.515216
C11 C15 1.512017
C11 H23 1.091196
C12 H24 1.092007
C12 C18 1.515547
C12 C17 1.512577
C15 H25 1.090134
C15 H27 1.091076
C15 H26 1.090516
C16 H28 1.091154
C16 H29 1.090616
C16 H30 1.090458
C17 H32 1.090220
C17 H33 1.090803
C17 H31 1.089996
C18 H36 1.090736
C18 H34 1.089294
C18 H35 1.090705

Solvation input

CPCM Dielectric -0.02868513Eh

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 -1565.55602463 Eh
Nuclear Repulsion 1706.74481779 Eh
Electronic Energy -3272.30084242 Eh
One Electron Energy -5544.46912849 Eh
Two Electron Energy 2272.16828606 Eh
Potential Energy -3126.45272334 Eh
Kinetic Energy 1560.89669872 Eh
Virial Ratio 2.00298503
Dispersion correction -0.015701701 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.71234 -15.34863 -1.63629
y -4.92404 3.40688 -1.51716
z 2.59973 -1.68562 0.91410
μ [Debye] 6.12926

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1565.55602463 Eh
Final Single Point Energy -1565.57172633
CPCM Dielectric -0.02868513 Eh
Nuclear Repulsion 1706.74481779 Eh
Dispersion correction -0.015701701 Eh

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