GENERAL INFO

Title: Carbosulfan_CONF168_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386570
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 1.652025
S1 N6 1.727846
O2 C10 1.339605
O2 C7 1.464584
O3 C23 1.347449
O3 C14 1.375243
O4 C23 1.208728
N5 C18 1.457826
N5 C17 1.462490
N6 C26 1.457820
N6 C23 1.355254
C7 C12 1.513933
C7 C8 1.549908
C7 C11 1.517448
C8 H27 1.091514
C8 H28 1.093298
C8 C9 1.498158
C9 C10 1.384085
C9 C13 1.382944
C10 C14 1.384412
C11 H29 1.091834
C11 H30 1.091208
C11 H31 1.090799
C12 H34 1.090499
C12 H33 1.091176
C12 H32 1.091441
C13 H35 1.082821
C13 C15 1.392823
C14 C16 1.385178
C15 C16 1.390360
C15 H36 1.081784
C16 H37 1.082967
C17 C19 1.519593
C17 H39 1.094217
C17 H38 1.093927
C18 C20 1.526341
C18 H40 1.091238
C18 H41 1.095780
C19 H43 1.092720
C19 C21 1.522969
C19 H42 1.094509
C20 H44 1.093421
C20 C22 1.526345
C20 H45 1.093611
C21 H46 1.094750
C21 H47 1.092923
C21 C24 1.521445
C22 C25 1.522565
C22 H49 1.094724
C22 H48 1.092975
C24 H52 1.092124
C24 H50 1.091191
C24 H51 1.092126
C25 H53 1.092159
C25 H55 1.091266
C25 H54 1.091045
C26 H57 1.089773
C26 H58 1.090754
C26 H56 1.085864

Solvation input

CPCM Dielectric -0.02607713Eh

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 -1514.92517508 Eh
Nuclear Repulsion 2789.55503119 Eh
Electronic Energy -4304.48020627 Eh
One Electron Energy -7618.26251040 Eh
Two Electron Energy 3313.78230412 Eh
Potential Energy -3024.01189960 Eh
Kinetic Energy 1509.08672452 Eh
Virial Ratio 2.00386886
Dispersion correction -0.032820489 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.72241 9.90783 0.18542
y 2.63571 -3.45761 -0.82189
z -27.63949 25.68667 -1.95282
μ [Debye] 5.40598

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92517508 Eh
Final Single Point Energy -1514.95799557
CPCM Dielectric -0.02607713 Eh
Nuclear Repulsion 2789.55503119 Eh
Dispersion correction -0.032820489 Eh

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