GENERAL INFO

Title: spiroxamine_CONF467_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433898
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 1.414793
O1 C11 1.418413
O2 C5 1.414151
O2 C12 1.412634
N3 C16 1.445471
N3 C17 1.455770
N3 C18 1.452246
C4 C6 1.532206
C4 H22 1.100410
C4 C7 1.532291
C4 C8 1.551733
C5 C9 1.521600
C5 C10 1.521315
C6 C9 1.525907
C6 H24 1.094261
C6 H23 1.091126
C7 H26 1.091370
C7 C10 1.526112
C7 H25 1.094080
C8 C14 1.530227
C8 C13 1.532075
C8 C15 1.532097
C9 H28 1.094776
C9 H27 1.094226
C10 H29 1.094338
C10 H30 1.094060
C11 H31 1.099834
C11 C12 1.519808
C11 C16 1.533278
C12 H33 1.090897
C12 H32 1.098097
C13 H36 1.092473
C13 H34 1.093225
C13 H35 1.090900
C14 H39 1.092740
C14 H38 1.091557
C14 H37 1.091849
C15 H41 1.090960
C15 H40 1.092512
C15 H42 1.093236
C16 H44 1.092991
C16 H43 1.094277
C17 C19 1.523458
C17 H45 1.101929
C17 H46 1.093443
C18 H47 1.102923
C18 C20 1.518291
C18 H48 1.092127
C19 H49 1.093447
C19 H50 1.093093
C19 C21 1.520749
C20 H51 1.090675
C20 H52 1.090932
C20 H53 1.091119
C21 H54 1.092089
C21 H55 1.091942
C21 H56 1.090836

Solvation input

CPCM Dielectric -0.01610500Eh

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 -912.31362686 Eh
Nuclear Repulsion 1865.19296228 Eh
Electronic Energy -2777.50658913 Eh
One Electron Energy -4943.59767315 Eh
Two Electron Energy 2166.09108401 Eh
Potential Energy -1820.10746535 Eh
Kinetic Energy 907.79383849 Eh
Virial Ratio 2.00497887
Dispersion correction -0.028028979 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.98009 -2.32415 -0.34406
y -10.31106 10.31705 0.00598
z -0.14739 -0.11262 -0.26001
μ [Debye] 1.09626

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31362686 Eh
Final Single Point Energy -912.34165584
CPCM Dielectric -0.016105 Eh
Nuclear Repulsion 1865.19296228 Eh
Dispersion correction -0.028028979 Eh

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