GENERAL INFO

Title: spiroxamine_CONF99_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433830
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 1.420857
O1 C5 1.416376
O2 C12 1.410641
O2 C5 1.407456
N3 C18 1.451525
N3 C17 1.457891
N3 C16 1.445444
C4 C7 1.532007
C4 H22 1.100401
C4 C6 1.532085
C4 C8 1.552379
C5 C10 1.527389
C5 C9 1.516342
C6 H23 1.090935
C6 C9 1.526884
C6 H24 1.094377
C7 C10 1.525722
C7 H25 1.094161
C7 H26 1.091525
C8 C14 1.531820
C8 C13 1.530403
C8 C15 1.532205
C9 H28 1.094400
C9 H27 1.093498
C10 H30 1.094005
C10 H29 1.094787
C11 H31 1.096828
C11 C16 1.526406
C11 C12 1.531156
C12 H33 1.090422
C12 H32 1.098292
C13 H35 1.091401
C13 H36 1.091911
C13 H34 1.092856
C14 H38 1.090935
C14 H39 1.092601
C14 H37 1.093325
C15 H41 1.093069
C15 H40 1.092581
C15 H42 1.090962
C16 H44 1.095834
C16 H43 1.095146
C17 H46 1.096993
C17 H45 1.095326
C17 C19 1.525639
C18 C20 1.519251
C18 H47 1.101165
C18 H48 1.093197
C19 C21 1.520155
C19 H49 1.092952
C19 H50 1.094443
C20 H53 1.091460
C20 H52 1.091121
C20 H51 1.091006
C21 H54 1.090698
C21 H55 1.091333
C21 H56 1.092504

Solvation input

CPCM Dielectric -0.01597086Eh

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 -912.31224531 Eh
Nuclear Repulsion 1915.54449724 Eh
Electronic Energy -2827.85674255 Eh
One Electron Energy -5044.53783404 Eh
Two Electron Energy 2216.68109149 Eh
Potential Energy -1820.10185178 Eh
Kinetic Energy 907.78960647 Eh
Virial Ratio 2.00498203
Dispersion correction -0.029942547 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.57655 -1.79262 -0.21607
y -15.74043 15.75485 0.01442
z -1.21579 1.42792 0.21212
μ [Debye] 0.77050

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31224531 Eh
Final Single Point Energy -912.34218786
CPCM Dielectric -0.01597086 Eh
Nuclear Repulsion 1915.54449724 Eh
Dispersion correction -0.029942547 Eh

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