GENERAL INFO

Title: spiroxamine_CONF840_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433841
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 1.419024
O1 C5 1.411039
O2 C12 1.415265
O2 C5 1.419861
N3 C18 1.450036
N3 C16 1.442684
N3 C17 1.453128
C4 H22 1.100490
C4 C6 1.532702
C4 C7 1.532277
C4 C8 1.552399
C5 C9 1.524136
C5 C10 1.520064
C6 H23 1.091422
C6 H24 1.094282
C6 C9 1.526200
C7 H25 1.094275
C7 H26 1.091175
C7 C10 1.526407
C8 C14 1.529330
C8 C13 1.531767
C8 C15 1.532067
C9 H28 1.094676
C9 H27 1.094357
C10 H30 1.094084
C10 H29 1.094411
C11 H31 1.101233
C11 C16 1.526523
C11 C12 1.517651
C12 H32 1.094814
C12 H33 1.091516
C13 H35 1.093331
C13 H34 1.092636
C13 H36 1.090812
C14 H39 1.091593
C14 H37 1.091459
C14 H38 1.092716
C15 H40 1.093293
C15 H42 1.090842
C15 H41 1.092690
C16 H44 1.093059
C16 H43 1.094730
C17 H45 1.100487
C17 H46 1.093670
C17 C19 1.525037
C18 C20 1.518180
C18 H47 1.100598
C18 H48 1.093293
C19 H49 1.094122
C19 C21 1.520919
C19 H50 1.093329
C20 H53 1.091405
C20 H51 1.089855
C20 H52 1.091411
C21 H55 1.092067
C21 H56 1.090924
C21 H54 1.092247

Solvation input

CPCM Dielectric -0.01529913Eh

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 -912.31059897 Eh
Nuclear Repulsion 1907.22445425 Eh
Electronic Energy -2819.53505322 Eh
One Electron Energy -5027.93393221 Eh
Two Electron Energy 2208.39887900 Eh
Potential Energy -1820.09451602 Eh
Kinetic Energy 907.78391705 Eh
Virial Ratio 2.00498652
Dispersion correction -0.029852139 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.75850 -3.01283 -0.25433
y -10.26210 10.47569 0.21360
z -2.02356 1.92324 -0.10032
μ [Debye] 0.88186

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31059897 Eh
Final Single Point Energy -912.34045111
CPCM Dielectric -0.01529913 Eh
Nuclear Repulsion 1907.22445425 Eh
Dispersion correction -0.029852139 Eh

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