GENERAL INFO

Title: spiroxamine_CONF497_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433893
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 1.420441
O1 C5 1.420772
O2 C12 1.412644
O2 C5 1.405902
N3 C16 1.451082
N3 C17 1.455796
N3 C18 1.456036
C4 H22 1.100164
C4 C7 1.532090
C4 C6 1.532073
C4 C8 1.552430
C5 C10 1.526228
C5 C9 1.518002
C6 H23 1.091235
C6 C9 1.526361
C6 H24 1.093930
C7 H26 1.090956
C7 C10 1.526483
C7 H25 1.094129
C8 C14 1.531952
C8 C15 1.529404
C8 C13 1.531900
C9 H27 1.093389
C9 H28 1.094285
C10 H30 1.093998
C10 H29 1.094585
C11 C16 1.519287
C11 H31 1.096171
C11 C12 1.525517
C12 H32 1.096887
C12 H33 1.090052
C13 H36 1.090581
C13 H35 1.092381
C13 H34 1.092974
C14 H37 1.092449
C14 H38 1.090633
C14 H39 1.092926
C15 H42 1.092694
C15 H41 1.091141
C15 H40 1.091277
C16 H43 1.094552
C16 H44 1.101820
C17 H46 1.093834
C17 H45 1.092856
C17 C19 1.528565
C18 H48 1.093165
C18 H47 1.101660
C18 C20 1.517685
C19 H50 1.093675
C19 H49 1.093728
C19 C21 1.521292
C20 H52 1.090227
C20 H53 1.090757
C20 H51 1.091081
C21 H54 1.092108
C21 H55 1.092036
C21 H56 1.090682

Solvation input

CPCM Dielectric -0.01580410Eh

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 -912.31449227 Eh
Nuclear Repulsion 1870.72315608 Eh
Electronic Energy -2783.03764835 Eh
One Electron Energy -4954.79243866 Eh
Two Electron Energy 2171.75479031 Eh
Potential Energy -1820.10921493 Eh
Kinetic Energy 907.79472266 Eh
Virial Ratio 2.00497885
Dispersion correction -0.028319177 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.06547 -0.55608 -0.49060
y -11.40249 10.85591 -0.54658
z 2.02075 -1.68931 0.33144
μ [Debye] 2.04814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31449227 Eh
Final Single Point Energy -912.34281145
CPCM Dielectric -0.0158041 Eh
Nuclear Repulsion 1870.72315608 Eh
Dispersion correction -0.028319177 Eh

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