GENERAL INFO

Title: Carbosulfan_CONF495_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386460
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 1.723138
S1 N5 1.643212
O2 C7 1.463231
O2 C10 1.340576
O3 C14 1.376173
O3 C23 1.347968
O4 C23 1.208537
N5 C17 1.458886
N5 C18 1.455117
N6 C26 1.456479
N6 C23 1.357770
C7 C12 1.512889
C7 C8 1.546223
C7 C11 1.519476
C8 H28 1.094240
C8 H27 1.091010
C8 C9 1.498434
C9 C10 1.385706
C9 C13 1.381955
C10 C14 1.382799
C11 H30 1.091941
C11 H31 1.090930
C11 H29 1.090839
C12 H33 1.090686
C12 H32 1.091071
C12 H34 1.091303
C13 C15 1.393470
C13 H35 1.082779
C14 C16 1.386068
C15 C16 1.389679
C15 H36 1.081738
C16 H37 1.083451
C17 H38 1.090085
C17 C19 1.524679
C17 H39 1.094401
C18 H41 1.095128
C18 H40 1.091704
C18 C20 1.524972
C19 C21 1.524487
C19 H42 1.094197
C19 H43 1.094986
C20 C22 1.523308
C20 H44 1.093114
C20 H45 1.094201
C21 H47 1.093903
C21 H46 1.093510
C21 C24 1.522256
C22 H48 1.094503
C22 H49 1.094561
C22 C25 1.520525
C24 H50 1.091157
C24 H51 1.092438
C24 H52 1.091156
C25 H54 1.091828
C25 H53 1.091013
C25 H55 1.091887
C26 H58 1.092130
C26 H57 1.089863
C26 H56 1.087558

Solvation input

CPCM Dielectric -0.02770086Eh

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 -1514.92518194 Eh
Nuclear Repulsion 2705.57221135 Eh
Electronic Energy -4220.49739330 Eh
One Electron Energy -7450.47052434 Eh
Two Electron Energy 3229.97313104 Eh
Potential Energy -3024.01749043 Eh
Kinetic Energy 1509.09230849 Eh
Virial Ratio 2.00386515
Dispersion correction -0.031406484 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.53197 16.42383 -0.10814
y 11.93961 -11.42351 0.51610
z -7.67657 7.66817 -0.00840
μ [Debye] 1.34049

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92518194 Eh
Final Single Point Energy -1514.95658843
CPCM Dielectric -0.02770086 Eh
Nuclear Repulsion 2705.57221135 Eh
Dispersion correction -0.031406484 Eh

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