GENERAL INFO

Title: Carbosulfan_CONF1973_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386551
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H32N2O3S
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 N5 1.662608
S1 N6 1.721318
O2 C10 1.339507
O2 C7 1.462514
O3 C23 1.345423
O3 C14 1.377921
O4 C23 1.208315
N5 C17 1.462355
N5 C18 1.461121
N6 C26 1.457567
N6 C23 1.358965
C7 C12 1.518905
C7 C11 1.513276
C7 C8 1.547540
C8 H28 1.091164
C8 C9 1.497971
C8 H27 1.093937
C9 C10 1.385766
C9 C13 1.381994
C10 C14 1.382531
C11 H29 1.090972
C11 H30 1.091282
C11 H31 1.090552
C12 H33 1.090789
C12 H32 1.092022
C12 H34 1.091132
C13 H35 1.082818
C13 C15 1.393148
C14 C16 1.385999
C15 C16 1.389706
C15 H36 1.081783
C16 H37 1.083056
C17 H39 1.092965
C17 C19 1.519676
C17 H38 1.097683
C18 C20 1.519327
C18 H41 1.098685
C18 H40 1.092997
C19 H43 1.092197
C19 C21 1.522754
C19 H42 1.094802
C20 C22 1.524470
C20 H44 1.094279
C20 H45 1.093042
C21 C24 1.521196
C21 H46 1.094825
C21 H47 1.092711
C22 H48 1.094441
C22 H49 1.094299
C22 C25 1.520731
C24 H52 1.091079
C24 H51 1.092105
C24 H50 1.092034
C25 H54 1.091852
C25 H53 1.091061
C25 H55 1.091873
C26 H58 1.090212
C26 H57 1.091020
C26 H56 1.086340

Solvation input

CPCM Dielectric -0.02737744Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.92661554 Eh
Nuclear Repulsion 2676.85757405 Eh
Electronic Energy -4191.78418959 Eh
One Electron Energy -7393.04242922 Eh
Two Electron Energy 3201.25823963 Eh
Potential Energy -3024.02315932 Eh
Kinetic Energy 1509.09654378 Eh
Virial Ratio 2.00386329
Dispersion correction -0.029603227 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.04638 20.10321 0.05683
y 14.51557 -14.41440 0.10117
z -5.42983 5.13273 -0.29710
μ [Debye] 0.81073

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92661554 Eh
Final Single Point Energy -1514.95621877
CPCM Dielectric -0.02737744 Eh
Nuclear Repulsion 2676.85757405 Eh
Dispersion correction -0.029603227 Eh

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