GENERAL INFO

Title: Carbosulfan_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386423
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 1.651663
S1 N6 1.728699
O2 C10 1.340743
O2 C7 1.464917
O3 C14 1.374486
O3 C23 1.346915
O4 C23 1.208619
N5 C18 1.462652
N5 C17 1.458015
N6 C26 1.457673
N6 C23 1.355521
C7 C8 1.547488
C7 C11 1.513254
C7 C12 1.518236
C8 H27 1.094033
C8 H28 1.091209
C8 C9 1.498170
C9 C13 1.382711
C9 C10 1.384495
C10 C14 1.384115
C11 H31 1.091386
C11 H30 1.090638
C11 H29 1.091413
C12 H34 1.091958
C12 H32 1.090672
C12 H33 1.091139
C13 C15 1.392777
C13 H35 1.082804
C14 C16 1.385595
C15 C16 1.390363
C15 H36 1.081756
C16 H37 1.082915
C17 H38 1.095801
C17 H39 1.091092
C17 C19 1.526078
C18 C20 1.520783
C18 H41 1.093303
C18 H40 1.094246
C19 H42 1.093638
C19 C21 1.526255
C19 H43 1.093394
C20 H45 1.092509
C20 H44 1.093741
C20 C22 1.527613
C21 C24 1.522418
C21 H46 1.092966
C21 H47 1.094756
C22 H49 1.093174
C22 H48 1.094598
C22 C25 1.522842
C24 H50 1.092075
C24 H52 1.090846
C24 H51 1.091051
C25 H55 1.092039
C25 H54 1.091051
C25 H53 1.091357
C26 H56 1.085756
C26 H57 1.090376
C26 H58 1.089292

Solvation input

CPCM Dielectric -0.02619843Eh

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 -1514.92421535 Eh
Nuclear Repulsion 2842.15607454 Eh
Electronic Energy -4357.08028989 Eh
One Electron Energy -7723.42936056 Eh
Two Electron Energy 3366.34907067 Eh
Potential Energy -3024.00957925 Eh
Kinetic Energy 1509.08536389 Eh
Virial Ratio 2.00386913
Dispersion correction -0.035854863 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.52983 13.44149 -0.08834
y -13.71648 12.68451 -1.03197
z -22.31981 20.40475 -1.91506
μ [Debye] 5.53401

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92421535 Eh
Final Single Point Energy -1514.96007022
CPCM Dielectric -0.02619843 Eh
Nuclear Repulsion 2842.15607454 Eh
Dispersion correction -0.035854863 Eh

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