GENERAL INFO

Title: spiroxamine_CONF361_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433925
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 C11 1.420433
O1 C5 1.421015
O2 C12 1.411680
O2 C5 1.409970
N3 C18 1.458176
N3 C17 1.458141
N3 C16 1.452863
C4 C7 1.531858
C4 H22 1.100407
C4 C6 1.532173
C4 C8 1.551592
C5 C10 1.521453
C5 C9 1.523673
C6 H23 1.091174
C6 C9 1.527392
C6 H24 1.094343
C7 C10 1.525156
C7 H25 1.094428
C7 H26 1.091319
C8 C15 1.532308
C8 C14 1.532464
C8 C13 1.529732
C9 H28 1.094511
C9 H27 1.094199
C10 H30 1.093675
C10 H29 1.094745
C11 C12 1.523305
C11 H31 1.093803
C11 C16 1.526673
C12 H33 1.097010
C12 H32 1.091275
C13 H36 1.092783
C13 H35 1.091769
C13 H34 1.091697
C14 H39 1.091299
C14 H37 1.092724
C14 H38 1.093652
C15 H41 1.093284
C15 H40 1.092628
C15 H42 1.090949
C16 H44 1.103014
C16 H43 1.091857
C17 H45 1.089124
C17 H46 1.104046
C17 C19 1.523692
C18 H48 1.103092
C18 H47 1.091245
C18 C20 1.518970
C19 H49 1.093364
C19 H50 1.093759
C19 C21 1.521393
C20 H52 1.091262
C20 H51 1.091683
C20 H53 1.091409
C21 H55 1.092408
C21 H56 1.090918
C21 H54 1.092025

Solvation input

CPCM Dielectric -0.01538438Eh

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 -912.31324318 Eh
Nuclear Repulsion 1919.43533565 Eh
Electronic Energy -2831.74857883 Eh
One Electron Energy -5052.46775434 Eh
Two Electron Energy 2220.71917551 Eh
Potential Energy -1820.08634790 Eh
Kinetic Energy 907.77310472 Eh
Virial Ratio 2.00500140
Dispersion correction -0.029325207 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.68417 -3.99289 -0.30872
y -15.82833 15.93679 0.10846
z 1.17984 -1.00081 0.17903
μ [Debye] 0.94807

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31324318 Eh
Final Single Point Energy -912.34256839
CPCM Dielectric -0.01538438 Eh
Nuclear Repulsion 1919.43533565 Eh
Dispersion correction -0.029325207 Eh

Report data Creative Commons License
This HTML file Creative Commons License