GENERAL INFO

Title: Carbosulfan_CONF846_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386392
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 1.728969
S1 N5 1.651378
O2 C7 1.463228
O2 C10 1.342039
O3 C23 1.342235
O3 C14 1.372149
O4 C23 1.208267
N5 C17 1.462707
N5 C18 1.457767
N6 C26 1.456535
N6 C23 1.358128
C7 C12 1.518974
C7 C11 1.512758
C7 C8 1.545582
C8 H27 1.094231
C8 C9 1.497842
C8 H28 1.090911
C9 C13 1.380824
C9 C10 1.387059
C10 C14 1.382382
C11 H30 1.090532
C11 H29 1.091194
C11 H31 1.091127
C12 H32 1.090831
C12 H33 1.091177
C12 H34 1.092180
C13 C15 1.394010
C13 H35 1.082763
C14 C16 1.389433
C15 C16 1.388282
C15 H36 1.081806
C16 H37 1.082590
C17 H38 1.095754
C17 C19 1.519858
C17 H39 1.093674
C18 C20 1.524873
C18 H41 1.095358
C18 H40 1.092143
C19 H42 1.091829
C19 H43 1.094349
C19 C21 1.523737
C20 H44 1.093661
C20 C22 1.523506
C20 H45 1.094456
C21 H47 1.094459
C21 C24 1.520788
C21 H46 1.094642
C22 C25 1.520345
C22 H48 1.094590
C22 H49 1.094389
C24 H52 1.092565
C24 H51 1.091847
C24 H50 1.091128
C25 H55 1.091162
C25 H53 1.091854
C25 H54 1.091901
C26 H56 1.091288
C26 H57 1.086090
C26 H58 1.089351

Solvation input

CPCM Dielectric -0.02683164Eh

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 -1514.92529159 Eh
Nuclear Repulsion 2752.78415752 Eh
Electronic Energy -4267.70944911 Eh
One Electron Energy -7544.57201111 Eh
Two Electron Energy 3276.86256200 Eh
Potential Energy -3024.02145528 Eh
Kinetic Energy 1509.09616369 Eh
Virial Ratio 2.00386266
Dispersion correction -0.032484249 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.93793 7.70874 -0.22919
y 6.06989 -6.54942 -0.47953
z -16.27278 15.06079 -1.21199
μ [Debye] 3.36381

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92529159 Eh
Final Single Point Energy -1514.95777584
CPCM Dielectric -0.02683164 Eh
Nuclear Repulsion 2752.78415752 Eh
Dispersion correction -0.032484249 Eh

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