GENERAL INFO

Title: Carbosulfan_CONF624_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386437
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 1.640279
S1 N6 1.727903
O2 C10 1.341172
O2 C7 1.462642
O3 C23 1.347905
O3 C14 1.375056
O4 C23 1.208660
N5 C18 1.456344
N5 C17 1.459113
N6 C26 1.455499
N6 C23 1.356178
C7 C8 1.547876
C7 C12 1.513259
C7 C11 1.518896
C8 H27 1.091433
C8 H28 1.093859
C8 C9 1.498209
C9 C10 1.384597
C9 C13 1.382519
C10 C14 1.383394
C11 H29 1.092033
C11 H31 1.090760
C11 H30 1.091715
C12 H34 1.091691
C12 H33 1.090613
C12 H32 1.091343
C13 H35 1.082796
C13 C15 1.392855
C14 C16 1.385844
C15 C16 1.389920
C15 H36 1.081809
C16 H37 1.082867
C17 C19 1.522968
C17 H39 1.092314
C17 H38 1.089298
C18 H40 1.093187
C18 C20 1.523273
C18 H41 1.093590
C19 C21 1.525180
C19 H42 1.094314
C19 H43 1.095465
C20 H45 1.093926
C20 H44 1.095240
C20 C22 1.522317
C21 H47 1.094689
C21 H46 1.093014
C21 C24 1.522900
C22 C25 1.521832
C22 H49 1.094796
C22 H48 1.093064
C24 H50 1.091424
C24 H51 1.092425
C24 H52 1.091205
C25 H54 1.091546
C25 H55 1.092171
C25 H53 1.092147
C26 H57 1.086100
C26 H58 1.090909
C26 H56 1.090171

Solvation input

CPCM Dielectric -0.02586181Eh

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 -1514.92299002 Eh
Nuclear Repulsion 2830.73346962 Eh
Electronic Energy -4345.65645964 Eh
One Electron Energy -7700.66954551 Eh
Two Electron Energy 3355.01308587 Eh
Potential Energy -3024.01515394 Eh
Kinetic Energy 1509.09216392 Eh
Virial Ratio 2.00386380
Dispersion correction -0.034687142 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.54022 8.09031 -0.44991
y -5.71935 4.69165 -1.02770
z -31.60255 29.88112 -1.72143
μ [Debye] 5.22270

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92299002 Eh
Final Single Point Energy -1514.95767716
CPCM Dielectric -0.02586181 Eh
Nuclear Repulsion 2830.73346962 Eh
Dispersion correction -0.034687142 Eh

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