GENERAL INFO

Title: Carbosulfan_CONF96_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386374
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 1.664710
S1 N6 1.721869
O2 C10 1.340514
O2 C7 1.462000
O3 C14 1.374402
O3 C23 1.344765
O4 C23 1.208101
N5 C18 1.462885
N5 C17 1.463193
N6 C23 1.359231
N6 C26 1.457496
C7 C8 1.546570
C7 C11 1.512888
C7 C12 1.518569
C8 H27 1.094050
C8 C9 1.498560
C8 H28 1.091053
C9 C10 1.385691
C9 C13 1.382048
C10 C14 1.383983
C11 H30 1.091131
C11 H31 1.091253
C11 H29 1.090548
C12 H32 1.090721
C12 H34 1.091973
C12 H33 1.091074
C13 H35 1.082762
C13 C15 1.393017
C14 C16 1.386744
C15 H36 1.081717
C15 C16 1.389335
C16 H37 1.082965
C17 H38 1.098220
C17 H39 1.093124
C17 C19 1.518861
C18 C20 1.519299
C18 H41 1.096820
C18 H40 1.092900
C19 H43 1.093345
C19 H42 1.094549
C19 C21 1.522908
C20 H45 1.091738
C20 H44 1.094263
C20 C22 1.524258
C21 H46 1.094780
C21 H47 1.092627
C21 C24 1.520625
C22 C25 1.520195
C22 H48 1.094136
C22 H49 1.094433
C24 H52 1.092080
C24 H50 1.092016
C24 H51 1.091171
C25 H53 1.091979
C25 H55 1.091113
C25 H54 1.091902
C26 H56 1.089281
C26 H58 1.085560
C26 H57 1.090269

Solvation input

CPCM Dielectric -0.02574922Eh

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 -1514.92681667 Eh
Nuclear Repulsion 2783.69519847 Eh
Electronic Energy -4298.62201514 Eh
One Electron Energy -7606.62632844 Eh
Two Electron Energy 3308.00431330 Eh
Potential Energy -3024.03223799 Eh
Kinetic Energy 1509.10542132 Eh
Virial Ratio 2.00385751
Dispersion correction -0.033067707 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.97755 16.06679 0.08924
y -4.38447 3.34049 -1.04398
z -22.11433 20.61316 -1.50116
μ [Debye] 4.65319

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92681667 Eh
Final Single Point Energy -1514.95988438
CPCM Dielectric -0.02574922 Eh
Nuclear Repulsion 2783.69519847 Eh
Dispersion correction -0.033067707 Eh

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