GENERAL INFO

Title: spiroxamine_CONF714_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433861
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 C5 1.415728
O1 C11 1.419644
O2 C5 1.407985
O2 C12 1.411177
N3 C16 1.451425
N3 C17 1.453452
N3 C18 1.453485
C4 C7 1.531046
C4 H22 1.100484
C4 C6 1.532323
C4 C8 1.552191
C5 C10 1.527236
C5 C9 1.517567
C6 H24 1.094163
C6 H23 1.091136
C6 C9 1.527051
C7 H26 1.091465
C7 C10 1.525251
C7 H25 1.093736
C8 C14 1.532041
C8 C15 1.530077
C8 C13 1.532005
C9 H27 1.093546
C9 H28 1.094377
C10 H29 1.094805
C10 H30 1.094077
C11 H31 1.096325
C11 C16 1.517272
C11 C12 1.530622
C12 H33 1.090397
C12 H32 1.098035
C13 H36 1.090918
C13 H35 1.092554
C13 H34 1.093190
C14 H39 1.093328
C14 H37 1.092514
C14 H38 1.090920
C15 H40 1.091602
C15 H41 1.092745
C15 H42 1.091767
C16 H44 1.092687
C16 H43 1.102879
C17 H46 1.093584
C17 H45 1.103510
C17 C19 1.523982
C18 C20 1.519010
C18 H47 1.102550
C18 H48 1.091260
C19 H49 1.093699
C19 H50 1.093583
C19 C21 1.520234
C20 H51 1.090961
C20 H52 1.090948
C20 H53 1.091205
C21 H54 1.091127
C21 H56 1.092474
C21 H55 1.090015

Solvation input

CPCM Dielectric -0.01891735Eh

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 -912.31453735 Eh
Nuclear Repulsion 1941.08198048 Eh
Electronic Energy -2853.39651783 Eh
One Electron Energy -5096.08160619 Eh
Two Electron Energy 2242.68508836 Eh
Potential Energy -1820.10952146 Eh
Kinetic Energy 907.79498412 Eh
Virial Ratio 2.00497861
Dispersion correction -0.030413244 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.43303 -5.06680 -0.63377
y -16.40392 16.36062 -0.04330
z 0.66009 0.20603 0.86613
μ [Debye] 2.73017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31453735 Eh
Final Single Point Energy -912.34495059
CPCM Dielectric -0.01891735 Eh
Nuclear Repulsion 1941.08198048 Eh
Dispersion correction -0.030413244 Eh

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