GENERAL INFO

Title: Carbosulfan_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386448
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 1.645056
S1 N6 1.726212
O2 C10 1.340748
O2 C7 1.461894
O3 C23 1.346556
O3 C14 1.376004
O4 C23 1.208580
N5 C18 1.461510
N5 C17 1.456170
N6 C23 1.357738
N6 C26 1.458074
C7 C12 1.512551
C7 C11 1.518897
C7 C8 1.544731
C8 C9 1.498029
C8 H28 1.094350
C8 H27 1.090992
C9 C10 1.387373
C9 C13 1.381155
C10 C14 1.384370
C11 H30 1.091105
C11 H29 1.092003
C11 H31 1.090747
C12 H33 1.091221
C12 H32 1.090596
C12 H34 1.091153
C13 H35 1.082745
C13 C15 1.392916
C14 C16 1.387402
C15 C16 1.388752
C15 H36 1.081645
C16 H37 1.082916
C17 H38 1.096091
C17 H39 1.090556
C17 C19 1.522897
C18 H40 1.093092
C18 C20 1.520483
C18 H41 1.095128
C19 H42 1.094028
C19 H43 1.091450
C19 C21 1.526006
C20 H44 1.094432
C20 H45 1.094766
C20 C22 1.522984
C21 H47 1.094568
C21 H46 1.093066
C21 C24 1.522847
C22 C25 1.520709
C22 H49 1.092883
C22 H48 1.094983
C24 H50 1.090759
C24 H52 1.091075
C24 H51 1.091212
C25 H54 1.092048
C25 H55 1.091195
C25 H53 1.092001
C26 H56 1.089809
C26 H57 1.085762
C26 H58 1.090170

Solvation input

CPCM Dielectric -0.02593155Eh

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 -1514.92522498 Eh
Nuclear Repulsion 2764.44644863 Eh
Electronic Energy -4279.37167361 Eh
One Electron Energy -7568.30812839 Eh
Two Electron Energy 3288.93645478 Eh
Potential Energy -3024.02700771 Eh
Kinetic Energy 1509.10178273 Eh
Virial Ratio 2.00385888
Dispersion correction -0.033562837 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.59005 24.40279 -1.18726
y -1.43039 0.34660 -1.08379
z -15.72450 15.09344 -0.63106
μ [Debye] 4.38960

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92522498 Eh
Final Single Point Energy -1514.95878782
CPCM Dielectric -0.02593155 Eh
Nuclear Repulsion 2764.44644863 Eh
Dispersion correction -0.033562837 Eh

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