GENERAL INFO

Title: Carbosulfan_CONF80_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386403
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 1.731777
S1 N5 1.650781
O2 C10 1.340265
O2 C7 1.461854
O3 C23 1.348435
O3 C14 1.374309
O4 C23 1.208226
N5 C18 1.457924
N5 C17 1.462064
N6 C23 1.355871
N6 C26 1.455048
C7 C8 1.548914
C7 C12 1.513665
C7 C11 1.518348
C8 C9 1.497921
C8 H27 1.091468
C8 H28 1.093656
C9 C10 1.383751
C9 C13 1.382854
C10 C14 1.383984
C11 H29 1.091176
C11 H30 1.090819
C11 H31 1.091832
C12 H32 1.091401
C12 H33 1.090477
C12 H34 1.091658
C13 C15 1.392924
C13 H35 1.082814
C14 C16 1.385422
C15 C16 1.390727
C15 H36 1.081796
C16 H37 1.082965
C17 H38 1.092867
C17 H39 1.094786
C17 C19 1.520372
C18 C20 1.528492
C18 H40 1.092779
C18 H41 1.094402
C19 H42 1.092146
C19 H43 1.093709
C19 C21 1.527071
C20 H45 1.094771
C20 C22 1.525515
C20 H44 1.092800
C21 C24 1.522788
C21 H46 1.094587
C21 H47 1.093110
C22 C25 1.522175
C22 H48 1.094858
C22 H49 1.093024
C24 H52 1.091968
C24 H50 1.091288
C24 H51 1.091318
C25 H55 1.091074
C25 H54 1.092279
C25 H53 1.091149
C26 H58 1.088639
C26 H56 1.086428
C26 H57 1.090418

Solvation input

CPCM Dielectric -0.02578375Eh

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 -1514.92244536 Eh
Nuclear Repulsion 2852.79081217 Eh
Electronic Energy -4367.71325753 Eh
One Electron Energy -7744.62113133 Eh
Two Electron Energy 3376.90787380 Eh
Potential Energy -3024.02016714 Eh
Kinetic Energy 1509.09772178 Eh
Virial Ratio 2.00385974
Dispersion correction -0.036254851 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.56349 3.57259 0.00910
y -1.24509 0.44529 -0.79980
z -31.65766 29.63664 -2.02102
μ [Debye] 5.52471

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92244536 Eh
Final Single Point Energy -1514.95870021
CPCM Dielectric -0.02578375 Eh
Nuclear Repulsion 2852.79081217 Eh
Dispersion correction -0.036254851 Eh

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