GENERAL INFO

Title: spiroxamine_CONF809_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433851
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 1.419417
O1 C5 1.413250
O2 C12 1.415085
O2 C5 1.418717
N3 C17 1.449421
N3 C18 1.453847
N3 C16 1.442475
C4 C7 1.532653
C4 H22 1.100344
C4 C6 1.532348
C4 C8 1.553006
C5 C10 1.521108
C5 C9 1.522996
C6 H23 1.091274
C6 C9 1.526185
C6 H24 1.094389
C7 C10 1.526325
C7 H25 1.094128
C7 H26 1.091370
C8 C15 1.530094
C8 C13 1.532315
C8 C14 1.531869
C9 H28 1.094722
C9 H27 1.094306
C10 H30 1.094264
C10 H29 1.094321
C11 H31 1.101295
C11 C16 1.527737
C11 C12 1.516774
C12 H32 1.094914
C12 H33 1.091307
C13 H36 1.090934
C13 H35 1.092637
C13 H34 1.093175
C14 H39 1.093145
C14 H37 1.092597
C14 H38 1.090887
C15 H41 1.091489
C15 H40 1.092721
C15 H42 1.091664
C16 H44 1.093194
C16 H43 1.095300
C17 C19 1.523290
C17 H45 1.100724
C17 H46 1.094403
C18 C20 1.521000
C18 H48 1.092456
C18 H47 1.099263
C19 H49 1.093652
C19 C21 1.520690
C19 H50 1.092369
C20 H52 1.091707
C20 H51 1.091540
C20 H53 1.090926
C21 H56 1.091243
C21 H54 1.090584
C21 H55 1.092302

Solvation input

CPCM Dielectric -0.01506003Eh

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 -912.30981202 Eh
Nuclear Repulsion 1931.29662685 Eh
Electronic Energy -2843.60643887 Eh
One Electron Energy -5076.13870728 Eh
Two Electron Energy 2232.53226842 Eh
Potential Energy -1820.08817567 Eh
Kinetic Energy 907.77836366 Eh
Virial Ratio 2.00499180
Dispersion correction -0.030748940 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.31733 -3.54503 -0.22770
y -13.62576 13.82273 0.19698
z 1.72107 -1.82132 -0.10025
μ [Debye] 0.80659

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30981202 Eh
Final Single Point Energy -912.34056096
CPCM Dielectric -0.01506003 Eh
Nuclear Repulsion 1931.29662685 Eh
Dispersion correction -0.030748940 Eh

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