GENERAL INFO

Title: Carbosulfan_CONF732_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386418
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 1.725644
S1 N5 1.639173
O2 C10 1.339625
O2 C7 1.462785
O3 C14 1.376128
O3 C23 1.347361
O4 C23 1.208610
N5 C18 1.458816
N5 C17 1.454249
N6 C23 1.356861
N6 C26 1.455811
C7 C8 1.548013
C7 C12 1.518277
C7 C11 1.512699
C8 H28 1.091164
C8 H27 1.093784
C8 C9 1.497843
C9 C13 1.381952
C9 C10 1.385597
C10 C14 1.382942
C11 H31 1.091214
C11 H30 1.090957
C11 H29 1.090540
C12 H33 1.091080
C12 H32 1.090747
C12 H34 1.092085
C13 C15 1.393348
C13 H35 1.082812
C14 C16 1.386201
C15 H36 1.081727
C15 C16 1.389544
C16 H37 1.083537
C17 H38 1.095521
C17 C19 1.524273
C17 H39 1.091731
C18 C20 1.521451
C18 H40 1.093787
C18 H41 1.092137
C19 H43 1.093393
C19 C21 1.523307
C19 H42 1.094874
C20 H44 1.095033
C20 H45 1.094936
C20 C22 1.522194
C21 C24 1.520352
C21 H46 1.094521
C21 H47 1.094825
C22 C25 1.520663
C22 H48 1.094450
C22 H49 1.094409
C24 H52 1.092071
C24 H50 1.091911
C24 H51 1.091109
C25 H55 1.091804
C25 H53 1.091935
C25 H54 1.091014
C26 H57 1.085911
C26 H56 1.088420
C26 H58 1.090578

Solvation input

CPCM Dielectric -0.02793851Eh

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 -1514.92649930 Eh
Nuclear Repulsion 2665.44308548 Eh
Electronic Energy -4180.36958478 Eh
One Electron Energy -7370.15985389 Eh
Two Electron Energy 3189.79026911 Eh
Potential Energy -3024.03212224 Eh
Kinetic Energy 1509.10562294 Eh
Virial Ratio 2.00385717
Dispersion correction -0.029766454 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.63234 18.59095 -0.04139
y 18.35607 -17.79723 0.55884
z -3.90690 4.06383 0.15694
μ [Debye] 1.47916

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9264993 Eh
Final Single Point Energy -1514.95626575
CPCM Dielectric -0.02793851 Eh
Nuclear Repulsion 2665.44308548 Eh
Dispersion correction -0.029766454 Eh

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