GENERAL INFO

Title: Carbosulfan_CONF634_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386435
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 1.726494
S1 N5 1.650105
O2 C7 1.463400
O2 C10 1.340542
O3 C14 1.376538
O3 C23 1.345524
O4 C23 1.208388
N5 C18 1.460595
N5 C17 1.458577
N6 C23 1.357075
N6 C26 1.457844
C7 C11 1.518290
C7 C12 1.513060
C7 C8 1.547368
C8 H27 1.091042
C8 H28 1.093737
C8 C9 1.497420
C9 C10 1.386826
C9 C13 1.380898
C10 C14 1.382149
C11 H31 1.091892
C11 H30 1.090929
C11 H29 1.091217
C12 H33 1.090527
C12 H34 1.091348
C12 H32 1.090886
C13 C15 1.394009
C13 H35 1.082821
C14 C16 1.387346
C15 H36 1.081695
C15 C16 1.388456
C16 H37 1.083025
C17 H39 1.092540
C17 H38 1.094178
C17 C19 1.526262
C18 C20 1.519037
C18 H41 1.094970
C18 H40 1.094018
C19 H43 1.092390
C19 C21 1.526027
C19 H42 1.094602
C20 C22 1.522244
C20 H44 1.092362
C20 H45 1.094698
C21 H46 1.094728
C21 H47 1.093036
C21 C24 1.522487
C22 H48 1.094841
C22 H49 1.092697
C22 C25 1.520730
C24 H52 1.092347
C24 H50 1.090975
C24 H51 1.091154
C25 H53 1.091179
C25 H54 1.092092
C25 H55 1.092065
C26 H56 1.090923
C26 H58 1.086047
C26 H57 1.089909

Solvation input

CPCM Dielectric -0.02685526Eh

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 -1514.92480104 Eh
Nuclear Repulsion 2757.50006180 Eh
Electronic Energy -4272.42486285 Eh
One Electron Energy -7554.04950135 Eh
Two Electron Energy 3281.62463850 Eh
Potential Energy -3024.02904467 Eh
Kinetic Energy 1509.10424362 Eh
Virial Ratio 2.00385696
Dispersion correction -0.032138904 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.54122 19.39023 -0.15099
y -9.52812 8.37352 -1.15459
z -26.52048 24.87161 -1.64887
μ [Debye] 5.13082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92480104 Eh
Final Single Point Energy -1514.95693995
CPCM Dielectric -0.02685526 Eh
Nuclear Repulsion 2757.5000618 Eh
Dispersion correction -0.032138904 Eh

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