GENERAL INFO

Title: spiroxamine_CONF604_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433879
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 1.413359
O1 C5 1.415447
O2 C12 1.413845
O2 C5 1.413824
N3 C16 1.442671
N3 C17 1.448644
N3 C18 1.457159
C4 H22 1.100391
C4 C6 1.532203
C4 C8 1.552404
C4 C7 1.531707
C5 C9 1.522296
C5 C10 1.521283
C6 C9 1.527260
C6 H23 1.091526
C6 H24 1.093966
C7 H25 1.094508
C7 H26 1.091020
C7 C10 1.525375
C8 C14 1.532085
C8 C13 1.530572
C8 C15 1.532244
C9 H28 1.094374
C9 H27 1.094195
C10 H30 1.093505
C10 H29 1.094668
C11 C12 1.521040
C11 H31 1.093657
C11 C16 1.527815
C12 H32 1.092020
C12 H33 1.096410
C13 H36 1.092875
C13 H35 1.091456
C13 H34 1.091778
C14 H38 1.090945
C14 H37 1.093265
C14 H39 1.092561
C15 H41 1.093265
C15 H40 1.092497
C15 H42 1.090879
C16 H43 1.103288
C16 H44 1.094392
C17 C19 1.529094
C17 H46 1.095982
C17 H45 1.095260
C18 H47 1.094638
C18 C20 1.521064
C18 H48 1.095740
C19 C21 1.521381
C19 H49 1.094242
C19 H50 1.093904
C20 H53 1.092192
C20 H52 1.091778
C20 H51 1.090561
C21 H55 1.090813
C21 H54 1.092109
C21 H56 1.092169

Solvation input

CPCM Dielectric -0.01764231Eh

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 -912.31152531 Eh
Nuclear Repulsion 1929.39209874 Eh
Electronic Energy -2841.70362405 Eh
One Electron Energy -5072.85253010 Eh
Two Electron Energy 2231.14890605 Eh
Potential Energy -1820.10323636 Eh
Kinetic Energy 907.79171106 Eh
Virial Ratio 2.00497891
Dispersion correction -0.029825005 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.26822 -3.10411 -0.83589
y -15.39419 15.50061 0.10643
z -1.96364 1.92080 -0.04284
μ [Debye] 2.14458

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31152531 Eh
Final Single Point Energy -912.34135031
CPCM Dielectric -0.01764231 Eh
Nuclear Repulsion 1929.39209874 Eh
Dispersion correction -0.029825005 Eh

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