GENERAL INFO

Title: spiroxamine_CONF82_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433849
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 1.416666
O1 C5 1.418898
O2 C12 1.413424
O2 C5 1.411981
N3 C17 1.456645
N3 C18 1.457399
N3 C16 1.450724
C4 H22 1.100408
C4 C6 1.532291
C4 C7 1.532375
C4 C8 1.552343
C5 C10 1.522946
C5 C9 1.520503
C6 H23 1.091123
C6 C9 1.526671
C6 H24 1.094278
C7 H25 1.094395
C7 H26 1.091242
C7 C10 1.525669
C8 C14 1.532167
C8 C13 1.530070
C8 C15 1.531738
C9 H27 1.093953
C9 H28 1.094592
C10 H30 1.094034
C10 H29 1.094542
C11 H31 1.099906
C11 C16 1.519130
C11 C12 1.516716
C12 H32 1.095411
C12 H33 1.090926
C13 H35 1.091791
C13 H34 1.091538
C13 H36 1.092813
C14 H39 1.093150
C14 H37 1.090962
C14 H38 1.092578
C15 H41 1.093224
C15 H40 1.092611
C15 H42 1.090789
C16 H44 1.093878
C16 H43 1.099777
C17 H46 1.093100
C17 H45 1.101851
C17 C19 1.523502
C18 H47 1.102242
C18 H48 1.089585
C18 C20 1.518974
C19 H49 1.093751
C19 H50 1.094782
C19 C21 1.521183
C20 H52 1.091655
C20 H51 1.091369
C20 H53 1.091348
C21 H54 1.090884
C21 H55 1.092302
C21 H56 1.091420

Solvation input

CPCM Dielectric -0.01466120Eh

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 -912.31353748 Eh
Nuclear Repulsion 1943.97954970 Eh
Electronic Energy -2856.29308718 Eh
One Electron Energy -5101.76962768 Eh
Two Electron Energy 2245.47654049 Eh
Potential Energy -1820.09988051 Eh
Kinetic Energy 907.78634303 Eh
Virial Ratio 2.00498707
Dispersion correction -0.031358041 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.89385 -4.54551 -0.65166
y -13.19504 12.98654 -0.20851
z 0.87124 -1.32147 -0.45022
μ [Debye] 2.08185

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31353748 Eh
Final Single Point Energy -912.34489552
CPCM Dielectric -0.0146612 Eh
Nuclear Repulsion 1943.9795497 Eh
Dispersion correction -0.031358041 Eh

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