GENERAL INFO

Title: Carbosulfan_CONF833_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386395
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 1.648282
S1 N6 1.729013
O2 C7 1.463784
O2 C10 1.340921
O3 C14 1.377046
O3 C23 1.346756
O4 C23 1.208709
N5 C18 1.463312
N5 C17 1.459285
N6 C23 1.356480
N6 C26 1.457187
C7 C12 1.512727
C7 C11 1.518377
C7 C8 1.547367
C8 H28 1.093851
C8 C9 1.497749
C8 H27 1.091076
C9 C13 1.381637
C9 C10 1.385967
C10 C14 1.382961
C11 H31 1.091807
C11 H30 1.091018
C11 H29 1.091278
C12 H32 1.091042
C12 H33 1.090643
C12 H34 1.091745
C13 C15 1.393401
C13 H35 1.082840
C14 C16 1.386126
C15 C16 1.389239
C15 H36 1.081684
C16 H37 1.082889
C17 H38 1.093212
C17 H39 1.092615
C17 C19 1.525176
C18 C20 1.519949
C18 H40 1.092602
C18 H41 1.092987
C19 H42 1.092381
C19 C21 1.523061
C19 H43 1.095528
C20 H45 1.092723
C20 H44 1.094520
C20 C22 1.523410
C21 H47 1.094583
C21 H46 1.092479
C21 C24 1.521555
C22 H49 1.094690
C22 C25 1.520594
C22 H48 1.094445
C24 H52 1.092194
C24 H50 1.091369
C24 H51 1.091939
C25 H53 1.091848
C25 H55 1.091203
C25 H54 1.091930
C26 H57 1.090611
C26 H56 1.085974
C26 H58 1.090168

Solvation input

CPCM Dielectric -0.02626523Eh

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 -1514.92397807 Eh
Nuclear Repulsion 2844.74963090 Eh
Electronic Energy -4359.67360897 Eh
One Electron Energy -7728.64310636 Eh
Two Electron Energy 3368.96949738 Eh
Potential Energy -3024.01951547 Eh
Kinetic Energy 1509.09553740 Eh
Virial Ratio 2.00386221
Dispersion correction -0.035642436 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.28910 10.15340 -0.13570
y -12.27265 11.34046 -0.93219
z -23.79376 21.95702 -1.83673
μ [Debye] 5.24682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92397807 Eh
Final Single Point Energy -1514.95962051
CPCM Dielectric -0.02626523 Eh
Nuclear Repulsion 2844.7496309 Eh
Dispersion correction -0.035642436 Eh

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