GENERAL INFO

Title: spiroxamine_CONF472_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433896
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 1.409594
O1 C11 1.419311
O2 C5 1.406342
O2 C12 1.413467
N3 C16 1.446815
N3 C17 1.456019
N3 C18 1.453428
C4 C7 1.532563
C4 C6 1.532631
C4 H22 1.100303
C4 C8 1.552621
C5 C10 1.516328
C5 C9 1.526512
C6 H23 1.091425
C6 C9 1.525715
C6 H24 1.094045
C7 H26 1.091013
C7 C10 1.526162
C7 H25 1.094084
C8 C13 1.530120
C8 C14 1.532141
C8 C15 1.532305
C9 H28 1.094515
C9 H27 1.094689
C10 H30 1.093497
C10 H29 1.094159
C11 C16 1.534118
C11 C12 1.542462
C11 H31 1.097058
C12 H33 1.095259
C12 H32 1.090992
C13 H36 1.091687
C13 H35 1.092715
C13 H34 1.091459
C14 H38 1.090859
C14 H39 1.092512
C14 H37 1.093134
C15 H41 1.090988
C15 H42 1.092576
C15 H40 1.093197
C16 H43 1.094712
C16 H44 1.093430
C17 H46 1.093504
C17 C19 1.524114
C17 H45 1.102018
C18 H47 1.102794
C18 C20 1.518777
C18 H48 1.091610
C19 H49 1.093303
C19 H50 1.093107
C19 C21 1.520624
C20 H52 1.090663
C20 H53 1.090782
C20 H51 1.090886
C21 H56 1.091925
C21 H54 1.090636
C21 H55 1.091982

Solvation input

CPCM Dielectric -0.01686583Eh

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 -912.31332926 Eh
Nuclear Repulsion 1867.70507535 Eh
Electronic Energy -2780.01840461 Eh
One Electron Energy -4948.61268740 Eh
Two Electron Energy 2168.59428279 Eh
Potential Energy -1820.10208207 Eh
Kinetic Energy 907.78875281 Eh
Virial Ratio 2.00498417
Dispersion correction -0.028024525 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.06219 -2.22547 -0.16328
y -10.95319 10.77333 -0.17986
z -2.65246 1.75678 -0.89568
μ [Debye] 2.35889

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31332926 Eh
Final Single Point Energy -912.34135378
CPCM Dielectric -0.01686583 Eh
Nuclear Repulsion 1867.70507535 Eh
Dispersion correction -0.028024525 Eh

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