GENERAL INFO

Title: Carbosulfan_CONF1652_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386573
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 1.722154
S1 N5 1.662649
O2 C10 1.339089
O2 C7 1.463771
O3 C14 1.377250
O3 C23 1.345418
O4 C23 1.208172
N5 C17 1.461755
N5 C18 1.462604
N6 C23 1.358871
N6 C26 1.457693
C7 C12 1.514476
C7 C8 1.549401
C7 C11 1.517491
C8 C9 1.496946
C8 H28 1.093280
C8 H27 1.091609
C9 C10 1.385580
C9 C13 1.381656
C10 C14 1.383087
C11 H31 1.091715
C11 H30 1.090964
C11 H29 1.091369
C12 H32 1.091031
C12 H34 1.091266
C12 H33 1.090647
C13 H35 1.082826
C13 C15 1.393078
C14 C16 1.386353
C15 C16 1.389221
C15 H36 1.081721
C16 H37 1.083005
C17 H38 1.098515
C17 H39 1.093167
C17 C19 1.518563
C18 H40 1.093091
C18 H41 1.097068
C18 C20 1.518914
C19 H42 1.092495
C19 H43 1.094397
C19 C21 1.523931
C20 C22 1.522419
C20 H44 1.091811
C20 H45 1.094508
C21 H47 1.094203
C21 H46 1.094454
C21 C24 1.520569
C22 H49 1.092741
C22 H48 1.094897
C22 C25 1.521231
C24 H52 1.090986
C24 H51 1.091823
C24 H50 1.091921
C25 H55 1.091198
C25 H54 1.092069
C25 H53 1.092225
C26 H57 1.089772
C26 H58 1.090782
C26 H56 1.086327

Solvation input

CPCM Dielectric -0.02697878Eh

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 -1514.92622917 Eh
Nuclear Repulsion 2737.00414187 Eh
Electronic Energy -4251.93037104 Eh
One Electron Energy -7513.15914414 Eh
Two Electron Energy 3261.22877310 Eh
Potential Energy -3024.03242334 Eh
Kinetic Energy 1509.10619417 Eh
Virial Ratio 2.00385661
Dispersion correction -0.031386118 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.62587 21.63680 0.01093
y -4.56186 3.51362 -1.04824
z -24.84036 23.35035 -1.49001
μ [Debye] 4.63073

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92622917 Eh
Final Single Point Energy -1514.95761529
CPCM Dielectric -0.02697878 Eh
Nuclear Repulsion 2737.00414187 Eh
Dispersion correction -0.031386118 Eh

Report data Creative Commons License
This HTML file Creative Commons License