GENERAL INFO

Title: spiroxamine_CONF519_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433890
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 1.413410
O1 C5 1.416824
O2 C12 1.413454
O2 C5 1.413173
N3 C16 1.449650
N3 C18 1.455276
N3 C17 1.453444
C4 C7 1.531777
C4 H22 1.100406
C4 C6 1.533583
C4 C8 1.551721
C5 C10 1.521510
C5 C9 1.521989
C6 H23 1.091361
C6 C9 1.527266
C6 H24 1.094355
C7 H26 1.091445
C7 C10 1.523780
C7 H25 1.093745
C8 C15 1.531687
C8 C13 1.530254
C8 C14 1.532297
C9 H28 1.094452
C9 H27 1.094273
C10 H30 1.092813
C10 H29 1.095042
C11 C12 1.521550
C11 H31 1.093260
C11 C16 1.527357
C12 H32 1.091648
C12 H33 1.096679
C13 H36 1.091398
C13 H34 1.091750
C13 H35 1.092901
C14 H37 1.090894
C14 H38 1.092840
C14 H39 1.093659
C15 H41 1.093208
C15 H40 1.092372
C15 H42 1.091131
C16 H43 1.103717
C16 H44 1.093312
C17 H45 1.094022
C17 C19 1.529712
C17 H46 1.094975
C18 C20 1.519979
C18 H47 1.101750
C18 H48 1.093215
C19 H50 1.093920
C19 C21 1.520982
C19 H49 1.094088
C20 H51 1.090776
C20 H52 1.092017
C20 H53 1.091579
C21 H55 1.092020
C21 H54 1.090917
C21 H56 1.091982

Solvation input

CPCM Dielectric -0.01778938Eh

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 -912.31351971 Eh
Nuclear Repulsion 1933.44671418 Eh
Electronic Energy -2845.76023389 Eh
One Electron Energy -5080.86767407 Eh
Two Electron Energy 2235.10744018 Eh
Potential Energy -1820.09306376 Eh
Kinetic Energy 907.77954405 Eh
Virial Ratio 2.00499458
Dispersion correction -0.029802749 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.22473 -3.07931 -0.85458
y -14.32736 14.31598 -0.01139
z 1.66800 -1.89698 -0.22898
μ [Debye] 2.24898

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31351971 Eh
Final Single Point Energy -912.34332246
CPCM Dielectric -0.01778938 Eh
Nuclear Repulsion 1933.44671418 Eh
Dispersion correction -0.029802749 Eh

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