GENERAL INFO

Title: spiroxamine_CONF284_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433942
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 1.417674
O1 C11 1.418796
O2 C5 1.413568
O2 C12 1.411077
N3 C18 1.449973
N3 C16 1.445843
N3 C17 1.458094
C4 C7 1.532074
C4 H22 1.100478
C4 C6 1.532310
C4 C8 1.551899
C5 C10 1.522773
C5 C9 1.520918
C6 H23 1.091512
C6 C9 1.526024
C6 H24 1.094110
C7 H26 1.091183
C7 C10 1.526159
C7 H25 1.094453
C8 C15 1.532243
C8 C13 1.529853
C8 C14 1.532125
C9 H28 1.094708
C9 H27 1.094122
C10 H29 1.094447
C10 H30 1.094162
C11 H31 1.098922
C11 C12 1.518206
C11 C16 1.523481
C12 H33 1.090886
C12 H32 1.099238
C13 H35 1.091445
C13 H36 1.092787
C13 H34 1.091632
C14 H38 1.090856
C14 H39 1.092515
C14 H37 1.093281
C15 H40 1.093482
C15 H42 1.092684
C15 H41 1.090923
C16 H43 1.096450
C16 H44 1.094082
C17 H45 1.097389
C17 C19 1.525860
C17 H46 1.092518
C18 H48 1.102350
C18 H47 1.093880
C18 C20 1.519615
C19 H49 1.094675
C19 C21 1.520385
C19 H50 1.093172
C20 H51 1.090837
C20 H53 1.091618
C20 H52 1.091082
C21 H55 1.090982
C21 H54 1.091441
C21 H56 1.092742

Solvation input

CPCM Dielectric -0.01469973Eh

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 -912.31252543 Eh
Nuclear Repulsion 1912.17156035 Eh
Electronic Energy -2824.48408579 Eh
One Electron Energy -5037.88237341 Eh
Two Electron Energy 2213.39828762 Eh
Potential Energy -1820.09907895 Eh
Kinetic Energy 907.78655352 Eh
Virial Ratio 2.00498572
Dispersion correction -0.029197822 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.66504 -2.80926 -0.14422
y -16.20426 16.32592 0.12166
z -1.94352 1.82174 -0.12178
μ [Debye] 0.57081

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31252543 Eh
Final Single Point Energy -912.34172326
CPCM Dielectric -0.01469973 Eh
Nuclear Repulsion 1912.17156035 Eh
Dispersion correction -0.029197822 Eh

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