GENERAL INFO

Title: spiroxamine_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433935
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 1.420621
O1 C5 1.416809
O2 C12 1.409771
O2 C5 1.406940
N3 C16 1.449767
N3 C18 1.456942
N3 C17 1.456013
C4 C7 1.531947
C4 H22 1.100377
C4 C6 1.532004
C4 C8 1.552570
C5 C10 1.526559
C5 C9 1.516629
C6 H23 1.090905
C6 C9 1.526850
C6 H24 1.094322
C7 C10 1.525793
C7 H25 1.094204
C7 H26 1.091540
C8 C13 1.531871
C8 C15 1.530345
C8 C14 1.532047
C9 H28 1.094409
C9 H27 1.093503
C10 H30 1.094150
C10 H29 1.094617
C11 C16 1.519468
C11 H31 1.096030
C11 C12 1.531343
C12 H32 1.098028
C12 H33 1.090280
C13 H36 1.090918
C13 H35 1.092595
C13 H34 1.093199
C14 H37 1.093098
C14 H38 1.092584
C14 H39 1.091002
C15 H40 1.091575
C15 H41 1.091904
C15 H42 1.092789
C16 H44 1.102477
C16 H43 1.093300
C17 H45 1.093812
C17 H46 1.102294
C17 C19 1.523904
C18 C20 1.525493
C18 H48 1.090401
C18 H47 1.093672
C19 H49 1.093131
C19 H50 1.093423
C19 C21 1.521446
C20 H53 1.091691
C20 H51 1.091097
C20 H52 1.091578
C21 H55 1.091972
C21 H56 1.090729
C21 H54 1.092008

Solvation input

CPCM Dielectric -0.01609401Eh

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 -912.31425264 Eh
Nuclear Repulsion 1913.62818565 Eh
Electronic Energy -2825.94243828 Eh
One Electron Energy -5040.70499441 Eh
Two Electron Energy 2214.76255613 Eh
Potential Energy -1820.10215783 Eh
Kinetic Energy 907.78790519 Eh
Virial Ratio 2.00498613
Dispersion correction -0.029947352 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.13870 -2.38733 -0.24863
y -16.60865 16.17005 -0.43860
z 1.53205 -0.78073 0.75131
μ [Debye] 2.29982

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31425264 Eh
Final Single Point Energy -912.34419999
CPCM Dielectric -0.01609401 Eh
Nuclear Repulsion 1913.62818565 Eh
Dispersion correction -0.029947352 Eh

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