GENERAL INFO

Title: spiroxamine_CONF877_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433837
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C18H35NO2
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
O1 C5 1.406183
O1 C11 1.414715
O2 C5 1.416638
O2 C12 1.414047
N3 C16 1.453609
N3 C18 1.454287
N3 C17 1.453302
C4 C7 1.531802
C4 C6 1.532117
C4 H22 1.100498
C4 C8 1.552252
C5 C10 1.517901
C5 C9 1.525288
C6 H23 1.091492
C6 C9 1.526479
C6 H24 1.094191
C7 H26 1.091166
C7 C10 1.526536
C7 H25 1.094563
C8 C14 1.530147
C8 C15 1.531704
C8 C13 1.532059
C9 H27 1.094646
C9 H28 1.094620
C10 H30 1.093755
C10 H29 1.094182
C11 C12 1.527644
C11 H31 1.098789
C11 C16 1.513894
C12 H33 1.092794
C12 H32 1.096532
C13 H36 1.090980
C13 H34 1.092618
C13 H35 1.093333
C14 H37 1.091902
C14 H38 1.092739
C14 H39 1.091536
C15 H40 1.093284
C15 H42 1.090902
C15 H41 1.092596
C16 H43 1.099846
C16 H44 1.093287
C17 H45 1.104457
C17 C19 1.522151
C17 H46 1.093770
C18 H47 1.102538
C18 H48 1.091468
C18 C20 1.518808
C19 H49 1.093230
C19 H50 1.093442
C19 C21 1.521306
C20 H53 1.091547
C20 H51 1.091295
C20 H52 1.091346
C21 H54 1.090794
C21 H55 1.092190
C21 H56 1.092099

Solvation input

CPCM Dielectric -0.01838353Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.31551085 Eh
Nuclear Repulsion 1904.73920221 Eh
Electronic Energy -2817.05471306 Eh
One Electron Energy -5023.41433796 Eh
Two Electron Energy 2206.35962490 Eh
Potential Energy -1820.11053257 Eh
Kinetic Energy 907.79502172 Eh
Virial Ratio 2.00497964
Dispersion correction -0.028320086 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.18570 -2.97413 -0.78843
y -16.18694 16.10957 -0.07737
z -1.57311 1.26393 -0.30918
μ [Debye] 2.16157

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31551085 Eh
Final Single Point Energy -912.34383093
CPCM Dielectric -0.01838353 Eh
Nuclear Repulsion 1904.73920221 Eh
Dispersion correction -0.028320086 Eh

Report data Creative Commons License
This HTML file Creative Commons License