GENERAL INFO

Title: Carbosulfan_CONF411_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386488
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 1.664254
S1 N6 1.721998
O2 C10 1.339221
O2 C7 1.462457
O3 C14 1.376603
O3 C23 1.345830
O4 C23 1.208196
N5 C18 1.463389
N5 C17 1.462889
N6 C23 1.358607
N6 C26 1.457778
C7 C8 1.548305
C7 C11 1.513788
C7 C12 1.517945
C8 H27 1.093604
C8 C9 1.498290
C8 H28 1.091289
C9 C10 1.384780
C9 C13 1.382322
C10 C14 1.384092
C11 H31 1.091385
C11 H29 1.091328
C11 H30 1.090636
C12 H32 1.090803
C12 H34 1.091867
C12 H33 1.091110
C13 C15 1.392787
C13 H35 1.082804
C14 C16 1.385783
C15 C16 1.390052
C15 H36 1.081736
C16 H37 1.082941
C17 H38 1.098306
C17 H39 1.093125
C17 C19 1.518788
C18 C20 1.520414
C18 H41 1.096607
C18 H40 1.091701
C19 H43 1.093082
C19 H42 1.094585
C19 C21 1.522307
C20 H45 1.091875
C20 H44 1.094436
C20 C22 1.525790
C21 H46 1.094690
C21 H47 1.092603
C21 C24 1.521189
C22 H49 1.094181
C22 H48 1.093014
C22 C25 1.522266
C24 H50 1.092124
C24 H51 1.092038
C24 H52 1.091045
C25 H55 1.091273
C25 H53 1.091213
C25 H54 1.092413
C26 H58 1.089435
C26 H57 1.084939
C26 H56 1.089868

Solvation input

CPCM Dielectric -0.02611399Eh

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 -1514.92570524 Eh
Nuclear Repulsion 2784.15683258 Eh
Electronic Energy -4299.08253782 Eh
One Electron Energy -7607.49700953 Eh
Two Electron Energy 3308.41447171 Eh
Potential Energy -3024.02718855 Eh
Kinetic Energy 1509.10148331 Eh
Virial Ratio 2.00385940
Dispersion correction -0.033299746 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.22194 17.37625 0.15431
y -6.20735 5.26389 -0.94346
z -25.10842 23.49736 -1.61106
μ [Debye] 4.76168

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92570524 Eh
Final Single Point Energy -1514.95900498
CPCM Dielectric -0.02611399 Eh
Nuclear Repulsion 2784.15683258 Eh
Dispersion correction -0.033299746 Eh

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