GENERAL INFO

Title: Carbosulfan_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386516
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 1.647007
S1 N6 1.726347
O2 C7 1.461479
O2 C10 1.341541
O3 C14 1.374654
O3 C23 1.346633
O4 C23 1.208526
N5 C18 1.461449
N5 C17 1.460173
N6 C23 1.357271
N6 C26 1.455817
C7 C8 1.544841
C7 C11 1.512017
C7 C12 1.519912
C8 C9 1.498809
C8 H28 1.090859
C8 H27 1.094415
C9 C13 1.381990
C9 C10 1.385852
C10 C14 1.383060
C11 H31 1.091030
C11 H29 1.091246
C11 H30 1.090493
C12 H34 1.092024
C12 H32 1.090755
C12 H33 1.090983
C13 C15 1.393221
C13 H35 1.082787
C14 C16 1.386545
C15 C16 1.389502
C15 H36 1.081747
C16 H37 1.082967
C17 H38 1.091133
C17 H39 1.096257
C17 C19 1.523356
C18 C20 1.521299
C18 H41 1.095005
C18 H40 1.092578
C19 H42 1.095332
C19 H43 1.094722
C19 C21 1.522872
C20 H45 1.094240
C20 C22 1.526089
C20 H44 1.093949
C21 H47 1.094833
C21 H46 1.092944
C21 C24 1.520938
C22 H49 1.093092
C22 H48 1.094831
C22 C25 1.522482
C24 H52 1.092020
C24 H50 1.091199
C24 H51 1.092006
C25 H53 1.091374
C25 H55 1.092065
C25 H54 1.089926
C26 H58 1.089307
C26 H57 1.086439
C26 H56 1.091157

Solvation input

CPCM Dielectric -0.02584705Eh

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 -1514.92551671 Eh
Nuclear Repulsion 2771.28581513 Eh
Electronic Energy -4286.21133184 Eh
One Electron Energy -7581.98382091 Eh
Two Electron Energy 3295.77248907 Eh
Potential Energy -3024.02705881 Eh
Kinetic Energy 1509.10154210 Eh
Virial Ratio 2.00385923
Dispersion correction -0.033316484 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.62809 17.43204 -0.19604
y -5.20678 4.24644 -0.96034
z -26.27201 24.72691 -1.54510
μ [Debye] 4.65088

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92551671 Eh
Final Single Point Energy -1514.95883319
CPCM Dielectric -0.02584705 Eh
Nuclear Repulsion 2771.28581513 Eh
Dispersion correction -0.033316484 Eh

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