GENERAL INFO

Title: spiroxamine_CONF328_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433932
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 1.416842
O1 C5 1.406903
O2 C12 1.413448
O2 C5 1.418154
N3 C18 1.451432
N3 C17 1.457230
N3 C16 1.444241
C4 C7 1.532028
C4 H22 1.100458
C4 C6 1.532027
C4 C8 1.552465
C5 C10 1.517766
C5 C9 1.526306
C6 H23 1.091538
C6 C9 1.525886
C6 H24 1.094145
C7 H26 1.091018
C7 C10 1.526375
C7 H25 1.094557
C8 C13 1.529881
C8 C15 1.532027
C8 C14 1.531783
C9 H27 1.094484
C9 H28 1.094576
C10 H29 1.094199
C10 H30 1.093638
C11 H31 1.099029
C11 C12 1.525548
C11 C16 1.523513
C12 H33 1.092616
C12 H32 1.097247
C13 H35 1.091894
C13 H36 1.091382
C13 H34 1.092730
C14 H38 1.090933
C14 H39 1.092616
C14 H37 1.093153
C15 H41 1.093359
C15 H42 1.090988
C15 H40 1.092525
C16 H44 1.095586
C16 H43 1.094330
C17 C19 1.525994
C17 H46 1.096789
C17 H45 1.095507
C18 H47 1.101273
C18 H48 1.092638
C18 C20 1.519022
C19 C21 1.520182
C19 H50 1.094431
C19 H49 1.093085
C20 H51 1.091016
C20 H53 1.091394
C20 H52 1.091019
C21 H56 1.092479
C21 H54 1.090757
C21 H55 1.091261

Solvation input

CPCM Dielectric -0.01557675Eh

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 -912.31305083 Eh
Nuclear Repulsion 1903.50566627 Eh
Electronic Energy -2815.81871710 Eh
One Electron Energy -5020.42172612 Eh
Two Electron Energy 2204.60300902 Eh
Potential Energy -1820.10810914 Eh
Kinetic Energy 907.79505831 Eh
Virial Ratio 2.00497689
Dispersion correction -0.029183365 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.52608 -1.65582 -0.12974
y -14.54378 14.52267 -0.02111
z -4.34038 3.70146 -0.63893
μ [Debye] 1.65804

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31305083 Eh
Final Single Point Energy -912.34223419
CPCM Dielectric -0.01557675 Eh
Nuclear Repulsion 1903.50566627 Eh
Dispersion correction -0.029183365 Eh

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