GENERAL INFO

Title: Carbosulfan_CONF678_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386427
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 1.644956
S1 N6 1.724440
O2 C10 1.339602
O2 C7 1.463305
O3 C14 1.375313
O3 C23 1.347087
O4 C23 1.208532
N5 C17 1.459171
N5 C18 1.458694
N6 C23 1.357892
N6 C26 1.456155
C7 C12 1.518113
C7 C8 1.547803
C7 C11 1.513321
C8 C9 1.497871
C8 H27 1.093875
C8 H28 1.091146
C9 C10 1.385323
C9 C13 1.382157
C10 C14 1.382764
C11 H31 1.090568
C11 H29 1.091063
C11 H30 1.091253
C12 H33 1.091934
C12 H32 1.091139
C12 H34 1.090675
C13 C15 1.393188
C13 H35 1.082805
C14 C16 1.386003
C15 C16 1.389765
C15 H36 1.081722
C16 H37 1.083209
C17 H38 1.096125
C17 H39 1.092178
C17 C19 1.519228
C18 C20 1.523649
C18 H40 1.096274
C18 H41 1.091197
C19 H43 1.094835
C19 H42 1.094099
C19 C21 1.522627
C20 H44 1.094562
C20 C22 1.522550
C20 H45 1.095421
C21 H47 1.094671
C21 H46 1.094536
C21 C24 1.520743
C22 C25 1.520334
C22 H49 1.094706
C22 H48 1.093030
C24 H52 1.091803
C24 H50 1.091123
C24 H51 1.091915
C25 H54 1.092064
C25 H55 1.091215
C25 H53 1.092151
C26 H58 1.091089
C26 H57 1.086536
C26 H56 1.089036

Solvation input

CPCM Dielectric -0.02771851Eh

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 -1514.92636445 Eh
Nuclear Repulsion 2680.55685005 Eh
Electronic Energy -4195.48321449 Eh
One Electron Energy -7400.47587618 Eh
Two Electron Energy 3204.99266169 Eh
Potential Energy -3024.03467860 Eh
Kinetic Energy 1509.10831416 Eh
Virial Ratio 2.00385529
Dispersion correction -0.029769331 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.19790 15.13337 -0.06453
y 13.34614 -13.14808 0.19806
z -18.26310 17.80018 -0.46292
μ [Debye] 1.29030

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92636445 Eh
Final Single Point Energy -1514.95613378
CPCM Dielectric -0.02771851 Eh
Nuclear Repulsion 2680.55685005 Eh
Dispersion correction -0.029769331 Eh

Report data Creative Commons License
This HTML file Creative Commons License