GENERAL INFO

Title: spiroxamine_CONF694_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433868
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 1.412612
O1 C5 1.416320
O2 C12 1.413507
O2 C5 1.411796
N3 C16 1.445485
N3 C18 1.453879
N3 C17 1.459575
C4 C7 1.532773
C4 H22 1.100312
C4 C6 1.532804
C4 C8 1.552870
C5 C10 1.520457
C5 C9 1.521939
C6 H23 1.091117
C6 C9 1.527397
C6 H24 1.094178
C7 H26 1.091539
C7 C10 1.524492
C7 H25 1.093951
C8 C15 1.531787
C8 C13 1.530843
C8 C14 1.532270
C9 H28 1.094513
C9 H27 1.094145
C10 H30 1.093222
C10 H29 1.094625
C11 C12 1.521758
C11 H31 1.093411
C11 C16 1.526627
C12 H32 1.091827
C12 H33 1.096320
C13 H36 1.091623
C13 H34 1.092074
C13 H35 1.092720
C14 H38 1.090883
C14 H39 1.092534
C14 H37 1.093265
C15 H41 1.093171
C15 H40 1.092556
C15 H42 1.090958
C16 H43 1.104950
C16 H44 1.092780
C17 C19 1.526314
C17 H45 1.095124
C17 H46 1.096884
C18 H47 1.103517
C18 C20 1.519309
C18 H48 1.091465
C19 C21 1.519938
C19 H49 1.092156
C19 H50 1.094190
C20 H53 1.091440
C20 H52 1.091226
C20 H51 1.090504
C21 H56 1.092523
C21 H55 1.091383
C21 H54 1.090914

Solvation input

CPCM Dielectric -0.01654835Eh

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 -912.31047378 Eh
Nuclear Repulsion 1980.65180218 Eh
Electronic Energy -2892.96227596 Eh
One Electron Energy -5175.48172846 Eh
Two Electron Energy 2282.51945250 Eh
Potential Energy -1820.10888410 Eh
Kinetic Energy 907.79841032 Eh
Virial Ratio 2.00497034
Dispersion correction -0.032300442 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.18274 -5.92249 -0.73975
y -16.32664 16.47851 0.15186
z 2.18307 -2.45121 -0.26813
μ [Debye] 2.03691

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31047378 Eh
Final Single Point Energy -912.34277422
CPCM Dielectric -0.01654835 Eh
Nuclear Repulsion 1980.65180218 Eh
Dispersion correction -0.032300442 Eh

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