GENERAL INFO

Title: spiroxamine_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433990
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 1.419747
O1 C5 1.422147
O2 C12 1.413446
O2 C5 1.408612
N3 C16 1.447895
N3 C17 1.454438
N3 C18 1.452944
C4 H22 1.100414
C4 C6 1.532168
C4 C7 1.532048
C4 C8 1.552409
C5 C10 1.519577
C5 C9 1.525172
C6 H23 1.091447
C6 C9 1.525864
C6 H24 1.094076
C7 H26 1.090922
C7 H25 1.094535
C7 C10 1.526137
C8 C14 1.531947
C8 C13 1.530002
C8 C15 1.532034
C9 H27 1.094181
C9 H28 1.094597
C10 H30 1.093811
C10 H29 1.094521
C11 C12 1.518999
C11 H31 1.094049
C11 C16 1.527097
C12 H33 1.096673
C12 H32 1.090209
C13 H34 1.091919
C13 H35 1.091474
C13 H36 1.092781
C14 H37 1.093162
C14 H38 1.090985
C14 H39 1.092567
C15 H41 1.090916
C15 H42 1.092560
C15 H40 1.093242
C16 H44 1.100613
C16 H43 1.094426
C17 H46 1.099972
C17 H45 1.093306
C17 C19 1.524870
C18 H48 1.093055
C18 H47 1.094019
C18 C20 1.526374
C19 H49 1.094072
C19 H50 1.093684
C19 C21 1.520416
C20 H52 1.091570
C20 H53 1.091495
C20 H51 1.091154
C21 H56 1.092500
C21 H55 1.091158
C21 H54 1.090558

Solvation input

CPCM Dielectric -0.01445665Eh

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 -912.31419071 Eh
Nuclear Repulsion 1880.62373651 Eh
Electronic Energy -2792.93792722 Eh
One Electron Energy -4974.81706756 Eh
Two Electron Energy 2181.87914034 Eh
Potential Energy -1820.10252997 Eh
Kinetic Energy 907.78833926 Eh
Virial Ratio 2.00498558
Dispersion correction -0.029067998 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.46145 -2.88229 -0.42084
y -7.52876 7.20123 -0.32752
z 0.70451 -0.76567 -0.06116
μ [Debye] 1.36435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31419071 Eh
Final Single Point Energy -912.34325871
CPCM Dielectric -0.01445665 Eh
Nuclear Repulsion 1880.62373651 Eh
Dispersion correction -0.029067998 Eh

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