GENERAL INFO

Title: spiroxamine_CONF882_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433833
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 1.405917
O1 C11 1.414669
O2 C5 1.416336
O2 C12 1.414654
N3 C16 1.453145
N3 C18 1.454171
N3 C17 1.453356
C4 C7 1.531951
C4 C6 1.532268
C4 H22 1.100475
C4 C8 1.552427
C5 C10 1.517654
C5 C9 1.525143
C6 H23 1.091145
C6 C9 1.526718
C6 H24 1.094343
C7 H25 1.094156
C7 H26 1.091322
C7 C10 1.525928
C8 C14 1.529953
C8 C13 1.532016
C8 C15 1.531693
C9 H28 1.094593
C9 H27 1.094590
C10 H30 1.093752
C10 H29 1.094104
C11 C12 1.528493
C11 H31 1.098688
C11 C16 1.514010
C12 H33 1.092911
C12 H32 1.096311
C13 H36 1.090896
C13 H34 1.092551
C13 H35 1.093148
C14 H39 1.091535
C14 H37 1.092723
C14 H38 1.091792
C15 H40 1.093261
C15 H41 1.092568
C15 H42 1.090913
C16 H43 1.099935
C16 H44 1.093335
C17 C19 1.522429
C17 H45 1.104200
C17 H46 1.093638
C18 H47 1.102039
C18 H48 1.091330
C18 C20 1.518609
C19 H49 1.093306
C19 H50 1.093366
C19 C21 1.521258
C20 H53 1.091104
C20 H51 1.091033
C20 H52 1.091102
C21 H55 1.090698
C21 H56 1.092093
C21 H54 1.091954

Solvation input

CPCM Dielectric -0.01841457Eh

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 -912.31551086 Eh
Nuclear Repulsion 1906.49712917 Eh
Electronic Energy -2818.81264003 Eh
One Electron Energy -5026.92975114 Eh
Two Electron Energy 2208.11711111 Eh
Potential Energy -1820.11542102 Eh
Kinetic Energy 907.79991016 Eh
Virial Ratio 2.00497422
Dispersion correction -0.028325985 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.23135 -3.01329 -0.78194
y -16.43832 16.33986 -0.09846
z -1.39663 1.04232 -0.35431
μ [Debye] 2.19635

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31551086 Eh
Final Single Point Energy -912.34383684
CPCM Dielectric -0.01841457 Eh
Nuclear Repulsion 1906.49712917 Eh
Dispersion correction -0.028325985 Eh

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