GENERAL INFO

Title: spiroxamine_CONF801_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433852
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 1.419341
O1 C5 1.414696
O2 C12 1.411239
O2 C5 1.408247
N3 C16 1.451293
N3 C17 1.454681
N3 C18 1.454180
C4 H22 1.100316
C4 C7 1.530915
C4 C6 1.532425
C4 C8 1.552202
C5 C10 1.527441
C5 C9 1.517286
C6 H24 1.094484
C6 H23 1.090922
C6 C9 1.528003
C7 H26 1.091544
C7 C10 1.524418
C7 H25 1.093312
C8 C15 1.532121
C8 C13 1.530280
C8 C14 1.531506
C9 H27 1.093559
C9 H28 1.094227
C10 H30 1.094061
C10 H29 1.094684
C11 H31 1.096065
C11 C12 1.531413
C11 C16 1.517422
C12 H32 1.097862
C12 H33 1.090238
C13 H34 1.091939
C13 H35 1.092668
C13 H36 1.091520
C14 H37 1.090994
C14 H38 1.092595
C14 H39 1.093151
C15 H41 1.093134
C15 H40 1.092559
C15 H42 1.090970
C16 H44 1.092603
C16 H43 1.102749
C17 H46 1.093262
C17 H45 1.103397
C17 C19 1.522371
C18 H47 1.102403
C18 H48 1.091694
C18 C20 1.518428
C19 H50 1.093209
C19 H49 1.093689
C19 C21 1.520985
C20 H53 1.090594
C20 H52 1.091085
C20 H51 1.091043
C21 H55 1.091857
C21 H56 1.090728
C21 H54 1.092122

Solvation input

CPCM Dielectric -0.01959221Eh

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 -912.31517083 Eh
Nuclear Repulsion 1919.91437070 Eh
Electronic Energy -2832.22954153 Eh
One Electron Energy -5053.65303087 Eh
Two Electron Energy 2221.42348934 Eh
Potential Energy -1820.11619513 Eh
Kinetic Energy 907.80102430 Eh
Virial Ratio 2.00497262
Dispersion correction -0.029462997 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.14921 -2.83896 -0.68974
y -16.20331 16.14779 -0.05553
z 1.51284 -0.72122 0.79162
μ [Debye] 2.67250

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31517083 Eh
Final Single Point Energy -912.34463383
CPCM Dielectric -0.01959221 Eh
Nuclear Repulsion 1919.9143707 Eh
Dispersion correction -0.029462997 Eh

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