GENERAL INFO

Title: Carbosulfan_CONF199_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386550
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 1.646361
S1 N6 1.730543
O2 C10 1.342752
O2 C7 1.463986
O3 C23 1.347163
O3 C14 1.376032
O4 C23 1.208184
N5 C18 1.459899
N5 C17 1.457057
N6 C23 1.359014
N6 C26 1.457569
C7 C12 1.511834
C7 C11 1.519880
C7 C8 1.543585
C8 C9 1.498189
C8 H28 1.094460
C8 H27 1.090793
C9 C10 1.387672
C9 C13 1.381094
C10 C14 1.384215
C11 H30 1.090988
C11 H29 1.091909
C11 H31 1.090732
C12 H33 1.091132
C12 H32 1.090624
C12 H34 1.090384
C13 H35 1.082772
C13 C15 1.393164
C14 C16 1.387586
C15 C16 1.388740
C15 H36 1.081767
C16 H37 1.082932
C17 C19 1.524280
C17 H39 1.091294
C17 H38 1.095610
C18 H41 1.096501
C18 C20 1.519801
C18 H40 1.094068
C19 H43 1.092952
C19 H42 1.094547
C19 C21 1.524330
C20 H44 1.093780
C20 H45 1.094437
C20 C22 1.522569
C21 C24 1.519186
C21 H47 1.094512
C21 H46 1.094788
C22 H49 1.092673
C22 H48 1.094657
C22 C25 1.520780
C24 H52 1.091170
C24 H51 1.091852
C24 H50 1.090822
C25 H55 1.091134
C25 H53 1.092115
C25 H54 1.092014
C26 H56 1.088465
C26 H58 1.086541
C26 H57 1.091607

Solvation input

CPCM Dielectric -0.02557124Eh

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 -1514.92479560 Eh
Nuclear Repulsion 2753.24574200 Eh
Electronic Energy -4268.17053760 Eh
One Electron Energy -7545.92822991 Eh
Two Electron Energy 3277.75769230 Eh
Potential Energy -3024.01571455 Eh
Kinetic Energy 1509.09091894 Eh
Virial Ratio 2.00386582
Dispersion correction -0.032339955 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.91691 22.70846 -1.20845
y -1.55934 0.50649 -1.05285
z -14.57649 14.24955 -0.32694
μ [Debye] 4.15779

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9247956 Eh
Final Single Point Energy -1514.95713556
CPCM Dielectric -0.02557124 Eh
Nuclear Repulsion 2753.245742 Eh
Dispersion correction -0.032339955 Eh

Report data Creative Commons License
This HTML file Creative Commons License