GENERAL INFO

Title: spiroxamine_CONF822_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433848
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 1.416955
O1 C5 1.419400
O2 C12 1.412558
O2 C5 1.408013
N3 C16 1.449459
N3 C18 1.454155
N3 C17 1.454679
C4 C7 1.532396
C4 H22 1.100408
C4 C6 1.532455
C4 C8 1.552067
C5 C10 1.519206
C5 C9 1.524280
C6 H23 1.091338
C6 C9 1.526751
C6 H24 1.093864
C7 H26 1.091503
C7 C10 1.525934
C7 H25 1.094184
C8 C15 1.531529
C8 C13 1.530009
C8 C14 1.531994
C9 H28 1.094770
C9 H27 1.094250
C10 H30 1.093938
C10 H29 1.094636
C11 C12 1.523214
C11 H31 1.094359
C11 C16 1.523600
C12 H32 1.091706
C12 H33 1.096366
C13 H34 1.091569
C13 H35 1.092762
C13 H36 1.091570
C14 H37 1.090960
C14 H38 1.092571
C14 H39 1.093267
C15 H41 1.093262
C15 H40 1.092601
C15 H42 1.090946
C16 H44 1.093029
C16 H43 1.103350
C17 H45 1.103547
C17 C19 1.522392
C17 H46 1.093164
C18 H48 1.091985
C18 C20 1.518721
C18 H47 1.103068
C19 H50 1.093374
C19 C21 1.520945
C19 H49 1.093823
C20 H53 1.091902
C20 H51 1.091331
C20 H52 1.091447
C21 H55 1.090826
C21 H56 1.092220
C21 H54 1.091841

Solvation input

CPCM Dielectric -0.01896946Eh

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 -912.31507776 Eh
Nuclear Repulsion 1919.64024313 Eh
Electronic Energy -2831.95532088 Eh
One Electron Energy -5053.36888811 Eh
Two Electron Energy 2221.41356723 Eh
Potential Energy -1820.10384231 Eh
Kinetic Energy 907.78876456 Eh
Virial Ratio 2.00498609
Dispersion correction -0.029047476 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.15664 -3.81563 -0.65899
y -15.33218 15.54055 0.20837
z 0.63944 -0.93875 -0.29931
μ [Debye] 1.91441

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31507776 Eh
Final Single Point Energy -912.34412523
CPCM Dielectric -0.01896946 Eh
Nuclear Repulsion 1919.64024313 Eh
Dispersion correction -0.029047476 Eh

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