GENERAL INFO

Title: Carbosulfan_CONF104_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386634
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 1.727925
S1 N5 1.637765
O2 C7 1.462815
O2 C10 1.342058
O3 C23 1.348094
O3 C14 1.374866
O4 C23 1.208998
N5 C18 1.456493
N5 C17 1.457004
N6 C26 1.456404
N6 C23 1.354807
C7 C8 1.545857
C7 C11 1.511906
C7 C12 1.519441
C8 H28 1.090857
C8 H27 1.094206
C8 C9 1.498918
C9 C13 1.381947
C9 C10 1.385816
C10 C14 1.382686
C11 H31 1.091446
C11 H30 1.090987
C11 H29 1.090490
C12 H34 1.092042
C12 H33 1.091164
C12 H32 1.090685
C13 C15 1.393558
C13 H35 1.082771
C14 C16 1.386342
C15 H36 1.081777
C15 C16 1.389591
C16 H37 1.082930
C17 H38 1.096074
C17 H39 1.090750
C17 C19 1.523740
C18 C20 1.523629
C18 H40 1.096094
C18 H41 1.089100
C19 C21 1.521327
C19 H42 1.094905
C19 H43 1.094770
C20 C22 1.522389
C20 H45 1.094946
C20 H44 1.094617
C21 H46 1.094125
C21 H47 1.093646
C21 C24 1.521401
C22 C25 1.520539
C22 H48 1.093519
C22 H49 1.094894
C24 H50 1.092124
C24 H51 1.092129
C24 H52 1.091192
C25 H53 1.091315
C25 H54 1.092226
C25 H55 1.091864
C26 H57 1.090993
C26 H58 1.089818
C26 H56 1.086077

Solvation input

CPCM Dielectric -0.02574975Eh

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 -1514.92490979 Eh
Nuclear Repulsion 2793.34792337 Eh
Electronic Energy -4308.27283316 Eh
One Electron Energy -7626.00473635 Eh
Two Electron Energy 3317.73190318 Eh
Potential Energy -3024.02534970 Eh
Kinetic Energy 1509.10043991 Eh
Virial Ratio 2.00385956
Dispersion correction -0.033860107 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.56121 18.26305 -0.29816
y -5.31663 4.59291 -0.72372
z -26.03181 24.37992 -1.65189
μ [Debye] 4.64630

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92490979 Eh
Final Single Point Energy -1514.9587699
CPCM Dielectric -0.02574975 Eh
Nuclear Repulsion 2793.34792337 Eh
Dispersion correction -0.033860107 Eh

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