GENERAL INFO

Title: Carbosulfan_CONF317_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386506
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 1.723815
S1 N5 1.642511
O2 C7 1.461539
O2 C10 1.340892
O3 C23 1.347093
O3 C14 1.375540
O4 C23 1.208362
N5 C17 1.456989
N5 C18 1.455266
N6 C26 1.453621
N6 C23 1.358840
C7 C12 1.519099
C7 C11 1.512919
C7 C8 1.546482
C8 H27 1.094124
C8 H28 1.090977
C8 C9 1.498140
C9 C10 1.385755
C9 C13 1.381823
C10 C14 1.382771
C11 H30 1.091170
C11 H29 1.091015
C11 H31 1.090557
C12 H33 1.092137
C12 H34 1.090766
C12 H32 1.091040
C13 H35 1.082813
C13 C15 1.393108
C14 C16 1.386354
C15 H36 1.081776
C15 C16 1.389439
C16 H37 1.082981
C17 H38 1.095849
C17 C19 1.525167
C17 H39 1.090065
C18 H40 1.094798
C18 C20 1.525601
C18 H41 1.090885
C19 H42 1.094795
C19 H43 1.094803
C19 C21 1.522017
C20 H45 1.094779
C20 H44 1.094648
C20 C22 1.522390
C21 H47 1.093617
C21 H46 1.093891
C21 C24 1.520906
C22 C25 1.521331
C22 H49 1.094639
C22 H48 1.093858
C24 H51 1.091997
C24 H50 1.092037
C24 H52 1.091021
C25 H54 1.091143
C25 H55 1.092073
C25 H53 1.091810
C26 H58 1.088526
C26 H57 1.092212
C26 H56 1.087416

Solvation input

CPCM Dielectric -0.02754049Eh

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 -1514.92479259 Eh
Nuclear Repulsion 2709.63223076 Eh
Electronic Energy -4224.55702335 Eh
One Electron Energy -7458.67707407 Eh
Two Electron Energy 3234.12005072 Eh
Potential Energy -3024.02580734 Eh
Kinetic Energy 1509.10101475 Eh
Virial Ratio 2.00385910
Dispersion correction -0.031824716 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.87169 17.85669 -0.01500
y 16.01218 -15.48173 0.53045
z -3.26448 3.33057 0.06609
μ [Debye] 1.35925

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92479259 Eh
Final Single Point Energy -1514.95661731
CPCM Dielectric -0.02754049 Eh
Nuclear Repulsion 2709.63223076 Eh
Dispersion correction -0.031824716 Eh

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