GENERAL INFO

Title: Carbosulfan_CONF720_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386420
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 1.725454
S1 N5 1.639579
O2 C10 1.340216
O2 C7 1.462804
O3 C14 1.376266
O3 C23 1.347370
O4 C23 1.208345
N5 C18 1.459231
N5 C17 1.454573
N6 C23 1.356829
N6 C26 1.456207
C7 C8 1.547191
C7 C12 1.518628
C7 C11 1.512330
C8 H28 1.091119
C8 H27 1.094009
C8 C9 1.497896
C9 C13 1.381848
C9 C10 1.385949
C10 C14 1.382753
C11 H30 1.091247
C11 H29 1.090946
C11 H31 1.090521
C12 H32 1.091034
C12 H34 1.090734
C12 H33 1.092067
C13 C15 1.393401
C13 H35 1.082854
C14 C16 1.386462
C15 H36 1.081778
C15 C16 1.389405
C16 H37 1.083539
C17 H38 1.095419
C17 C19 1.524290
C17 H39 1.091711
C18 C20 1.521265
C18 H40 1.093630
C18 H41 1.092159
C19 H43 1.093262
C19 C21 1.523320
C19 H42 1.094778
C20 H44 1.095009
C20 H45 1.094931
C20 C22 1.522311
C21 C24 1.520434
C21 H46 1.094492
C21 H47 1.094808
C22 C25 1.520720
C22 H48 1.094452
C22 H49 1.094458
C24 H52 1.092069
C24 H50 1.091906
C24 H51 1.091074
C25 H55 1.091862
C25 H53 1.091937
C25 H54 1.091038
C26 H56 1.085055
C26 H58 1.088317
C26 H57 1.089853

Solvation input

CPCM Dielectric -0.02794851Eh

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 -1514.92649625 Eh
Nuclear Repulsion 2666.95867853 Eh
Electronic Energy -4181.88517479 Eh
One Electron Energy -7373.18533966 Eh
Two Electron Energy 3191.30016487 Eh
Potential Energy -3024.03418787 Eh
Kinetic Energy 1509.10769162 Eh
Virial Ratio 2.00385579
Dispersion correction -0.029863544 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.11325 19.01800 -0.09525
y 17.97962 -17.45336 0.52626
z -3.64932 3.85331 0.20400
μ [Debye] 1.45491

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92649625 Eh
Final Single Point Energy -1514.9563598
CPCM Dielectric -0.02794851 Eh
Nuclear Repulsion 2666.95867853 Eh
Dispersion correction -0.029863544 Eh

Report data Creative Commons License
This HTML file Creative Commons License