GENERAL INFO

Title: Carbosulfan_CONF1580_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386581
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 1.724340
S1 N5 1.651374
O2 C10 1.343086
O2 C7 1.465302
O3 C23 1.346859
O3 C14 1.376744
O4 C23 1.208352
N5 C18 1.461100
N5 C17 1.458908
N6 C23 1.357473
N6 C26 1.456518
C7 C12 1.511825
C7 C11 1.519951
C7 C8 1.542886
C8 H27 1.090849
C8 C9 1.496868
C8 H28 1.094349
C9 C10 1.388403
C9 C13 1.380683
C10 C14 1.382768
C11 H30 1.090988
C11 H29 1.091903
C11 H31 1.090645
C12 H32 1.090765
C12 H34 1.090965
C12 H33 1.090117
C13 H35 1.082856
C13 C15 1.393231
C14 C16 1.388133
C15 H36 1.081723
C15 C16 1.387800
C16 H37 1.083034
C17 H38 1.095600
C17 H39 1.091222
C17 C19 1.525267
C18 C20 1.519241
C18 H40 1.094114
C18 H41 1.097049
C19 H43 1.093364
C19 H42 1.094314
C19 C21 1.523617
C20 H45 1.093088
C20 H44 1.094308
C20 C22 1.524105
C21 H47 1.093908
C21 H46 1.094639
C21 C24 1.520482
C22 C25 1.520878
C22 H49 1.094213
C22 H48 1.094478
C24 H50 1.090919
C24 H52 1.091973
C24 H51 1.091266
C25 H54 1.091900
C25 H53 1.091838
C25 H55 1.090999
C26 H57 1.090265
C26 H58 1.087086
C26 H56 1.091389

Solvation input

CPCM Dielectric -0.02694448Eh

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 -1514.92569889 Eh
Nuclear Repulsion 2727.96772505 Eh
Electronic Energy -4242.89342393 Eh
One Electron Energy -7495.31701576 Eh
Two Electron Energy 3252.42359183 Eh
Potential Energy -3024.02839869 Eh
Kinetic Energy 1509.10269981 Eh
Virial Ratio 2.00385858
Dispersion correction -0.031982872 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.70045 26.63090 -1.06955
y -1.09570 0.28660 -0.80910
z -19.07404 18.84824 -0.22581
μ [Debye] 3.45682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92569889 Eh
Final Single Point Energy -1514.95768176
CPCM Dielectric -0.02694448 Eh
Nuclear Repulsion 2727.96772505 Eh
Dispersion correction -0.031982872 Eh

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