GENERAL INFO

Title: Carbosulfan_CONF594_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386443
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 1.649359
S1 N6 1.730242
O2 C7 1.462490
O2 C10 1.340885
O3 C14 1.372599
O3 C23 1.342062
O4 C23 1.208219
N5 C18 1.462578
N5 C17 1.456835
N6 C26 1.455989
N6 C23 1.357737
C7 C11 1.513256
C7 C12 1.519101
C7 C8 1.548061
C8 C9 1.497506
C8 H28 1.091227
C8 H27 1.093631
C9 C10 1.386264
C9 C13 1.381092
C10 C14 1.382669
C11 H30 1.090550
C11 H31 1.090992
C11 H29 1.091195
C12 H34 1.092438
C12 H32 1.090806
C12 H33 1.091225
C13 H35 1.082791
C13 C15 1.393859
C14 C16 1.388698
C15 C16 1.388741
C15 H36 1.081867
C16 H37 1.082512
C17 H38 1.095342
C17 H39 1.092370
C17 C19 1.524918
C18 C20 1.521627
C18 H40 1.094406
C18 H41 1.094097
C19 H42 1.094616
C19 C21 1.523285
C19 H43 1.093510
C20 H44 1.093768
C20 H45 1.092501
C20 C22 1.527210
C21 H47 1.094463
C21 H46 1.094548
C21 C24 1.520814
C22 H49 1.093364
C22 C25 1.522821
C22 H48 1.094568
C24 H50 1.091091
C24 H51 1.091819
C24 H52 1.091932
C25 H55 1.092138
C25 H53 1.091302
C25 H54 1.090973
C26 H56 1.091170
C26 H58 1.086142
C26 H57 1.089816

Solvation input

CPCM Dielectric -0.02715634Eh

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 -1514.92366928 Eh
Nuclear Repulsion 2766.10120781 Eh
Electronic Energy -4281.02487709 Eh
One Electron Energy -7571.16609569 Eh
Two Electron Energy 3290.14121860 Eh
Potential Energy -3024.01336656 Eh
Kinetic Energy 1509.08969729 Eh
Virial Ratio 2.00386589
Dispersion correction -0.033380854 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.05132 12.29130 0.23998
y -0.59897 0.73258 0.13360
z -20.28649 18.56541 -1.72108
μ [Debye] 4.42999

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92366928 Eh
Final Single Point Energy -1514.95705013
CPCM Dielectric -0.02715634 Eh
Nuclear Repulsion 2766.10120781 Eh
Dispersion correction -0.033380854 Eh

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