GENERAL INFO

Title: spiroxamine_CONF325_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433933
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 1.422627
O1 C11 1.418935
O2 C5 1.408416
O2 C12 1.413649
N3 C18 1.461584
N3 C17 1.452119
N3 C16 1.447249
C4 C6 1.531685
C4 H22 1.100429
C4 C8 1.551498
C4 C7 1.532297
C5 C10 1.519977
C5 C9 1.524565
C6 C9 1.526302
C6 H23 1.091157
C6 H24 1.094417
C7 C10 1.525729
C7 H26 1.091417
C7 H25 1.094280
C8 C13 1.530524
C8 C15 1.532298
C8 C14 1.532376
C9 H28 1.094677
C9 H27 1.094234
C10 H29 1.094467
C10 H30 1.093809
C11 C12 1.519448
C11 H31 1.094035
C11 C16 1.527255
C12 H33 1.096690
C12 H32 1.089858
C13 H35 1.092838
C13 H34 1.091842
C13 H36 1.091527
C14 H38 1.091047
C14 H39 1.092552
C14 H37 1.093188
C15 H41 1.092463
C15 H40 1.090929
C15 H42 1.093119
C16 H43 1.093792
C16 H44 1.102750
C17 C19 1.522095
C17 H46 1.093530
C17 H45 1.104038
C18 C20 1.519681
C18 H47 1.095792
C18 H48 1.095360
C19 C21 1.521317
C19 H49 1.093722
C19 H50 1.093595
C20 H53 1.091724
C20 H52 1.091070
C20 H51 1.091858
C21 H54 1.092028
C21 H56 1.090739
C21 H55 1.091943

Solvation input

CPCM Dielectric -0.01488474Eh

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 -912.31386157 Eh
Nuclear Repulsion 1862.45441290 Eh
Electronic Energy -2774.76827447 Eh
One Electron Energy -4938.41121667 Eh
Two Electron Energy 2163.64294220 Eh
Potential Energy -1820.10124346 Eh
Kinetic Energy 907.78738189 Eh
Virial Ratio 2.00498628
Dispersion correction -0.028257135 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.30681 -0.69939 -0.39258
y -6.71707 6.49066 -0.22641
z -1.47858 1.15010 -0.32848
μ [Debye] 1.42268

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31386157 Eh
Final Single Point Energy -912.34211871
CPCM Dielectric -0.01488474 Eh
Nuclear Repulsion 1862.4544129 Eh
Dispersion correction -0.028257135 Eh

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