GENERAL INFO

Title: spiroxamine_CONF287_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433941
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 1.406379
O1 C11 1.417245
O2 C5 1.417197
O2 C12 1.414884
N3 C18 1.454954
N3 C16 1.448010
N3 C17 1.454909
C4 H22 1.100747
C4 C7 1.531588
C4 C6 1.531420
C4 C8 1.552681
C5 C10 1.516652
C5 C9 1.526165
C6 H23 1.091644
C6 C9 1.525254
C6 H24 1.094866
C7 H26 1.091147
C7 C10 1.527359
C7 H25 1.094868
C8 C15 1.531529
C8 C13 1.530156
C8 C14 1.532352
C9 H28 1.094679
C9 H27 1.094363
C10 H29 1.094140
C10 H30 1.093678
C11 H31 1.098173
C11 C12 1.529969
C11 C16 1.522253
C12 H32 1.096727
C12 H33 1.093035
C13 H35 1.091588
C13 H36 1.092868
C13 H34 1.092071
C14 H37 1.090936
C14 H38 1.092750
C14 H39 1.093393
C15 H42 1.093547
C15 H41 1.092881
C15 H40 1.091015
C16 H43 1.095343
C16 H44 1.093492
C17 H46 1.102135
C17 H45 1.093417
C17 C19 1.521053
C18 H47 1.093395
C18 H48 1.102138
C18 C20 1.520057
C19 C21 1.522027
C19 H50 1.092473
C19 H49 1.093782
C20 H53 1.090616
C20 H51 1.091009
C20 H52 1.090983
C21 H54 1.092184
C21 H56 1.092725
C21 H55 1.090759

Solvation input

CPCM Dielectric -0.01619498Eh

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 -912.31508145 Eh
Nuclear Repulsion 1933.14767702 Eh
Electronic Energy -2845.46275848 Eh
One Electron Energy -5079.73873105 Eh
Two Electron Energy 2234.27597257 Eh
Potential Energy -1820.09240996 Eh
Kinetic Energy 907.77732850 Eh
Virial Ratio 2.00499875
Dispersion correction -0.029550478 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.84341 -4.88249 -0.03908
y -16.43425 16.56130 0.12705
z -5.08433 4.40451 -0.67981
μ [Debye] 1.76067

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31508145 Eh
Final Single Point Energy -912.34463193
CPCM Dielectric -0.01619498 Eh
Nuclear Repulsion 1933.14767702 Eh
Dispersion correction -0.029550478 Eh

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