GENERAL INFO

Title: Carbosulfan_CONF185_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386559
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 1.650208
S1 N6 1.725004
O2 C10 1.341830
O2 C7 1.462702
O3 C23 1.346332
O3 C14 1.375267
O4 C23 1.208293
N5 C18 1.460230
N5 C17 1.462417
N6 C26 1.456537
N6 C23 1.358075
C7 C8 1.544180
C7 C11 1.519540
C7 C12 1.511927
C8 C9 1.498443
C8 H27 1.090849
C8 H28 1.094415
C9 C10 1.386510
C9 C13 1.381630
C10 C14 1.383945
C11 H30 1.090751
C11 H29 1.090864
C11 H31 1.091988
C12 H34 1.090956
C12 H32 1.090510
C12 H33 1.091133
C13 C15 1.393075
C13 H35 1.082793
C14 C16 1.387249
C15 H36 1.081797
C15 C16 1.389181
C16 H37 1.082920
C17 H39 1.092406
C17 H38 1.095386
C17 C19 1.521663
C18 H41 1.090913
C18 C20 1.523068
C18 H40 1.097615
C19 H42 1.094109
C19 H43 1.093702
C19 C21 1.526318
C20 H44 1.094638
C20 H45 1.094247
C20 C22 1.523128
C21 C24 1.522667
C21 H46 1.094853
C21 H47 1.093194
C22 H48 1.094372
C22 H49 1.094323
C22 C25 1.521413
C24 H52 1.092204
C24 H50 1.090323
C24 H51 1.091339
C25 H53 1.091018
C25 H54 1.091917
C25 H55 1.091855
C26 H56 1.089487
C26 H58 1.090984
C26 H57 1.086118

Solvation input

CPCM Dielectric -0.02604159Eh

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 -1514.92604246 Eh
Nuclear Repulsion 2749.23364982 Eh
Electronic Energy -4264.15969228 Eh
One Electron Energy -7537.79015146 Eh
Two Electron Energy 3273.63045918 Eh
Potential Energy -3024.01338824 Eh
Kinetic Energy 1509.08734578 Eh
Virial Ratio 2.00386903
Dispersion correction -0.032295821 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.66119 14.36266 -0.29852
y 1.82873 -2.54184 -0.71312
z -31.88420 30.19498 -1.68922
μ [Debye] 4.72195

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92604246 Eh
Final Single Point Energy -1514.95833828
CPCM Dielectric -0.02604159 Eh
Nuclear Repulsion 2749.23364982 Eh
Dispersion correction -0.032295821 Eh

Report data Creative Commons License
This HTML file Creative Commons License