GENERAL INFO

Title: spiroxamine_CONF223_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433960
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 1.416887
O1 C5 1.419519
O2 C12 1.413736
O2 C5 1.410751
N3 C17 1.454976
N3 C18 1.458221
N3 C16 1.451992
C4 H22 1.100430
C4 C6 1.531947
C4 C7 1.532164
C4 C8 1.552236
C5 C10 1.522866
C5 C9 1.519862
C6 H23 1.091441
C6 C9 1.526823
C6 H24 1.094181
C7 H25 1.094509
C7 H26 1.091366
C7 C10 1.525938
C8 C13 1.532134
C8 C15 1.530088
C8 C14 1.531924
C9 H27 1.093789
C9 H28 1.094592
C10 H30 1.094150
C10 H29 1.094641
C11 C12 1.517204
C11 H31 1.099667
C11 C16 1.519192
C12 H33 1.090721
C12 H32 1.095635
C13 H35 1.093245
C13 H34 1.090957
C13 H36 1.092592
C14 H39 1.093321
C14 H37 1.092669
C14 H38 1.090898
C15 H42 1.091628
C15 H41 1.091552
C15 H40 1.092788
C16 H44 1.093476
C16 H43 1.099336
C17 H45 1.103531
C17 H46 1.092652
C17 C19 1.521757
C18 H47 1.102332
C18 H48 1.089201
C18 C20 1.518304
C19 H50 1.093480
C19 H49 1.094116
C19 C21 1.521199
C20 H53 1.091325
C20 H52 1.090968
C20 H51 1.091386
C21 H56 1.091891
C21 H55 1.092052
C21 H54 1.090698

Solvation input

CPCM Dielectric -0.01499508Eh

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 -912.31441315 Eh
Nuclear Repulsion 1929.18853745 Eh
Electronic Energy -2841.50295061 Eh
One Electron Energy -5072.17705454 Eh
Two Electron Energy 2230.67410393 Eh
Potential Energy -1820.10856649 Eh
Kinetic Energy 907.79415333 Eh
Virial Ratio 2.00497939
Dispersion correction -0.030491215 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.13879 -2.80565 -0.66686
y -13.60316 13.32730 -0.27586
z -0.24470 -0.09415 -0.33885
μ [Debye] 2.02648

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31441315 Eh
Final Single Point Energy -912.34490437
CPCM Dielectric -0.01499508 Eh
Nuclear Repulsion 1929.18853745 Eh
Dispersion correction -0.030491215 Eh

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