GENERAL INFO

Title: Carbosulfan_CONF907_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386380
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 1.721907
S1 N5 1.662490
O2 C10 1.338458
O2 C7 1.463005
O3 C14 1.378665
O3 C23 1.346311
O4 C23 1.207908
N5 C17 1.461222
N5 C18 1.462126
N6 C23 1.359211
N6 C26 1.457544
C7 C11 1.515399
C7 C12 1.517076
C7 C8 1.551190
C8 C9 1.497078
C8 H28 1.092091
C8 H27 1.092787
C9 C13 1.381450
C9 C10 1.385754
C10 C14 1.382631
C11 H29 1.091235
C11 H30 1.091361
C11 H31 1.090588
C12 H34 1.091597
C12 H33 1.091229
C12 H32 1.090739
C13 H35 1.082851
C13 C15 1.393365
C14 C16 1.386451
C15 C16 1.388832
C15 H36 1.081757
C16 H37 1.083106
C17 C19 1.519360
C17 H39 1.092961
C17 H38 1.097192
C18 H41 1.097681
C18 H40 1.092994
C18 C20 1.519503
C19 H43 1.092265
C19 C21 1.522726
C19 H42 1.094164
C20 C22 1.523010
C20 H45 1.094529
C20 H44 1.093410
C21 H46 1.094868
C21 C24 1.521433
C21 H47 1.092697
C22 H49 1.092675
C22 C25 1.521013
C22 H48 1.094768
C24 H51 1.092122
C24 H50 1.091139
C24 H52 1.092105
C25 H54 1.092060
C25 H55 1.091144
C25 H53 1.091977
C26 H57 1.089551
C26 H56 1.090628
C26 H58 1.086403

Solvation input

CPCM Dielectric -0.02682657Eh

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 -1514.92554558 Eh
Nuclear Repulsion 2748.72062338 Eh
Electronic Energy -4263.64616896 Eh
One Electron Energy -7536.67481645 Eh
Two Electron Energy 3273.02864748 Eh
Potential Energy -3024.02993090 Eh
Kinetic Energy 1509.10438531 Eh
Virial Ratio 2.00385736
Dispersion correction -0.031981871 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.10066 23.90305 -0.19761
y -0.28085 -0.71695 -0.99780
z -23.57121 22.13898 -1.43223
μ [Debye] 4.46514

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92554558 Eh
Final Single Point Energy -1514.95752745
CPCM Dielectric -0.02682657 Eh
Nuclear Repulsion 2748.72062338 Eh
Dispersion correction -0.031981871 Eh

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