GENERAL INFO

Title: Carbosulfan_CONF2090_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386541
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 1.649646
S1 N6 1.724392
O2 C10 1.343501
O2 C7 1.464668
O3 C23 1.345879
O3 C14 1.377205
O4 C23 1.208505
N5 C18 1.461090
N5 C17 1.459635
N6 C23 1.359019
N6 C26 1.455703
C7 C12 1.511641
C7 C11 1.519259
C7 C8 1.542579
C8 H27 1.090827
C8 C9 1.496668
C8 H28 1.094363
C9 C10 1.388887
C9 C13 1.380399
C10 C14 1.383277
C11 H30 1.090922
C11 H29 1.091944
C11 H31 1.090718
C12 H34 1.090154
C12 H33 1.090762
C12 H32 1.090903
C13 H35 1.082805
C13 C15 1.392955
C14 C16 1.388568
C15 H36 1.081688
C15 C16 1.387487
C16 H37 1.083023
C17 H38 1.094232
C17 H39 1.090829
C17 C19 1.524490
C18 H40 1.095891
C18 H41 1.091986
C18 C20 1.524426
C19 C21 1.522580
C19 H43 1.093646
C19 H42 1.094700
C20 H44 1.094321
C20 H45 1.093783
C20 C22 1.526520
C21 H47 1.094158
C21 H46 1.094560
C21 C24 1.519854
C22 C25 1.523113
C22 H49 1.094551
C22 H48 1.093214
C24 H50 1.090995
C24 H51 1.092066
C24 H52 1.091024
C25 H54 1.090994
C25 H55 1.091028
C25 H53 1.092475
C26 H57 1.090107
C26 H58 1.086633
C26 H56 1.091359

Solvation input

CPCM Dielectric -0.02657882Eh

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 -1514.92466722 Eh
Nuclear Repulsion 2740.51288433 Eh
Electronic Energy -4255.43755154 Eh
One Electron Energy -7520.33395127 Eh
Two Electron Energy 3264.89639973 Eh
Potential Energy -3024.01990354 Eh
Kinetic Energy 1509.09523632 Eh
Virial Ratio 2.00386286
Dispersion correction -0.032617005 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.96862 27.86909 -1.09954
y -5.34384 4.55433 -0.78951
z -23.61987 23.20387 -0.41600
μ [Debye] 3.59945

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92466722 Eh
Final Single Point Energy -1514.95728422
CPCM Dielectric -0.02657882 Eh
Nuclear Repulsion 2740.51288433 Eh
Dispersion correction -0.032617005 Eh

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