GENERAL INFO

Title: Carbosulfan_CONF934_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386377
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 N6 1.722076
S1 N5 1.662100
O2 C10 1.339834
O2 C7 1.464073
O3 C14 1.377133
O3 C23 1.345101
O4 C23 1.208182
N5 C17 1.462535
N5 C18 1.462036
N6 C23 1.359014
N6 C26 1.457702
C7 C11 1.517857
C7 C12 1.513648
C7 C8 1.548007
C8 H27 1.091181
C8 C9 1.496788
C8 H28 1.093526
C9 C10 1.386572
C9 C13 1.381220
C10 C14 1.382345
C11 H29 1.090982
C11 H30 1.091930
C11 H31 1.091238
C12 H34 1.091075
C12 H33 1.091303
C12 H32 1.090711
C13 C15 1.393480
C13 H35 1.082862
C14 C16 1.387104
C15 H36 1.081794
C15 C16 1.388623
C16 H37 1.083064
C17 C19 1.518949
C17 H39 1.093428
C17 H38 1.098162
C18 H40 1.093230
C18 C20 1.518541
C18 H41 1.097621
C19 C21 1.522938
C19 H43 1.093212
C19 H42 1.094399
C20 C22 1.522437
C20 H45 1.094522
C20 H44 1.091983
C21 C24 1.520643
C21 H47 1.092577
C21 H46 1.094599
C22 C25 1.520949
C22 H49 1.092739
C22 H48 1.094667
C24 H52 1.092082
C24 H50 1.092037
C24 H51 1.091097
C25 H53 1.091965
C25 H55 1.092098
C25 H54 1.091226
C26 H58 1.090210
C26 H56 1.090773
C26 H57 1.086328

Solvation input

CPCM Dielectric -0.02705210Eh

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 -1514.92584095 Eh
Nuclear Repulsion 2750.50364566 Eh
Electronic Energy -4265.42948661 Eh
One Electron Energy -7540.23197453 Eh
Two Electron Energy 3274.80248792 Eh
Potential Energy -3024.03139744 Eh
Kinetic Energy 1509.10555649 Eh
Virial Ratio 2.00385678
Dispersion correction -0.032000520 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.19681 20.23076 0.03395
y -2.84588 1.78192 -1.06397
z -25.99704 24.61027 -1.38677
μ [Debye] 4.44364

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92584095 Eh
Final Single Point Energy -1514.95784147
CPCM Dielectric -0.0270521 Eh
Nuclear Repulsion 2750.50364566 Eh
Dispersion correction -0.032000520 Eh

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