GENERAL INFO

Title: spiroxamine_CONF270_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433949
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 1.417839
O1 C5 1.414144
O2 C12 1.411496
O2 C5 1.416353
N3 C18 1.453449
N3 C17 1.454620
N3 C16 1.446640
C4 C7 1.532340
C4 H22 1.100460
C4 C6 1.532239
C4 C8 1.552148
C5 C10 1.521193
C5 C9 1.522230
C6 H23 1.091384
C6 C9 1.526378
C6 H24 1.094286
C7 H26 1.091078
C7 C10 1.526261
C7 H25 1.094296
C8 C13 1.530331
C8 C15 1.531749
C8 C14 1.531967
C9 H27 1.094216
C9 H28 1.094677
C10 H29 1.094417
C10 H30 1.094004
C11 H31 1.099181
C11 C12 1.517611
C11 C16 1.523926
C12 H32 1.098786
C12 H33 1.090979
C13 H35 1.091662
C13 H36 1.091481
C13 H34 1.092750
C14 H38 1.090898
C14 H39 1.092610
C14 H37 1.093247
C15 H41 1.093298
C15 H42 1.090971
C15 H40 1.092561
C16 H44 1.095359
C16 H43 1.094584
C17 H46 1.092191
C17 C19 1.523019
C17 H45 1.100569
C18 C20 1.519351
C18 H48 1.092137
C18 H47 1.100774
C19 C21 1.520016
C19 H50 1.093221
C19 H49 1.094240
C20 H53 1.091232
C20 H51 1.090882
C20 H52 1.091196
C21 H55 1.090762
C21 H56 1.092246
C21 H54 1.092012

Solvation input

CPCM Dielectric -0.01591587Eh

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 -912.31455468 Eh
Nuclear Repulsion 1894.18614075 Eh
Electronic Energy -2806.50069543 Eh
One Electron Energy -5001.81892635 Eh
Two Electron Energy 2195.31823092 Eh
Potential Energy -1820.10747118 Eh
Kinetic Energy 907.79291650 Eh
Virial Ratio 2.00498091
Dispersion correction -0.028580007 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.41098 -1.64296 -0.23199
y -13.96330 14.02892 0.06562
z -4.31114 4.08498 -0.22616
μ [Debye] 0.84022

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31455468 Eh
Final Single Point Energy -912.34313469
CPCM Dielectric -0.01591587 Eh
Nuclear Repulsion 1894.18614075 Eh
Dispersion correction -0.028580007 Eh

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