GENERAL INFO

Title: spiroxamine_CONF716_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433859
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 1.415579
O1 C5 1.412863
O2 C12 1.412702
O2 C5 1.407916
N3 C17 1.454024
N3 C18 1.453153
N3 C16 1.448225
C4 C7 1.532144
C4 H22 1.100142
C4 C6 1.533149
C4 C8 1.553465
C5 C10 1.527350
C5 C9 1.517286
C6 H23 1.091043
C6 C9 1.527093
C6 H24 1.093372
C7 C10 1.525303
C7 H25 1.092813
C7 H26 1.091065
C8 C15 1.532191
C8 C14 1.532096
C8 C13 1.531034
C9 H28 1.094136
C9 H27 1.093483
C10 H30 1.093781
C10 H29 1.094606
C11 H31 1.094659
C11 C12 1.538334
C11 C16 1.521354
C12 H33 1.090648
C12 H32 1.097388
C13 H36 1.092769
C13 H35 1.091484
C13 H34 1.091682
C14 H37 1.091029
C14 H38 1.092453
C14 H39 1.093306
C15 H42 1.093126
C15 H41 1.092598
C15 H40 1.091013
C16 H43 1.103997
C16 H44 1.092098
C17 H45 1.102624
C17 H46 1.093606
C17 C19 1.524945
C18 C20 1.526478
C18 H48 1.093407
C18 H47 1.093023
C19 H49 1.093518
C19 C21 1.521227
C19 H50 1.093699
C20 H51 1.091520
C20 H53 1.091431
C20 H52 1.091453
C21 H54 1.092376
C21 H56 1.092335
C21 H55 1.090735

Solvation input

CPCM Dielectric -0.01956965Eh

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 -912.31321971 Eh
Nuclear Repulsion 1942.57783949 Eh
Electronic Energy -2854.89105920 Eh
One Electron Energy -5099.01707530 Eh
Two Electron Energy 2244.12601610 Eh
Potential Energy -1820.09077089 Eh
Kinetic Energy 907.77755118 Eh
Virial Ratio 2.00499645
Dispersion correction -0.030144615 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.13101 -1.98823 -0.85721
y -18.04333 17.78761 -0.25572
z 1.39700 -0.94680 0.45019
μ [Debye] 2.54546

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31321971 Eh
Final Single Point Energy -912.34336433
CPCM Dielectric -0.01956965 Eh
Nuclear Repulsion 1942.57783949 Eh
Dispersion correction -0.030144615 Eh

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