GENERAL INFO

Title: spiroxamine_CONF373_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433920
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 1.417764
O1 C5 1.418600
O2 C12 1.412847
O2 C5 1.408632
N3 C17 1.452067
N3 C16 1.450526
N3 C18 1.453468
C4 H22 1.100407
C4 C6 1.532172
C4 C7 1.531967
C4 C8 1.552776
C5 C9 1.519594
C5 C10 1.525083
C6 C9 1.526138
C6 H23 1.091253
C6 H24 1.094343
C7 H25 1.094397
C7 H26 1.091244
C7 C10 1.526362
C8 C14 1.532446
C8 C13 1.529616
C8 C15 1.531876
C9 H28 1.094666
C9 H27 1.093824
C10 H30 1.093870
C10 H29 1.094674
C11 H31 1.099001
C11 C16 1.521582
C11 C12 1.520510
C12 H32 1.095626
C12 H33 1.090731
C13 H36 1.091680
C13 H35 1.091688
C13 H34 1.092840
C14 H37 1.090941
C14 H39 1.093262
C14 H38 1.092555
C15 H41 1.093202
C15 H40 1.092526
C15 H42 1.090895
C16 H44 1.094722
C16 H43 1.096305
C17 H45 1.094022
C17 C19 1.521363
C17 H46 1.103221
C18 H48 1.093242
C18 C20 1.525536
C18 H47 1.091233
C19 H49 1.094108
C19 H50 1.093374
C19 C21 1.521687
C20 H53 1.091467
C20 H52 1.092068
C20 H51 1.091434
C21 H54 1.091929
C21 H56 1.092103
C21 H55 1.090665

Solvation input

CPCM Dielectric -0.01509461Eh

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 -912.31264863 Eh
Nuclear Repulsion 1925.37860029 Eh
Electronic Energy -2837.69124892 Eh
One Electron Energy -5064.66381438 Eh
Two Electron Energy 2226.97256547 Eh
Potential Energy -1820.10288340 Eh
Kinetic Energy 907.79023477 Eh
Virial Ratio 2.00498178
Dispersion correction -0.030105003 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.01616 -1.80901 -0.79285
y -16.05814 15.68905 -0.36910
z -1.29610 1.10388 -0.19222
μ [Debye] 2.27600

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31264863 Eh
Final Single Point Energy -912.34275363
CPCM Dielectric -0.01509461 Eh
Nuclear Repulsion 1925.37860029 Eh
Dispersion correction -0.030105003 Eh

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