GENERAL INFO

Title: spiroxamine_CONF173_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433973
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 1.415776
O1 C5 1.415804
O2 C12 1.414147
O2 C5 1.413524
N3 C18 1.457731
N3 C17 1.455459
N3 C16 1.451701
C4 H22 1.100292
C4 C6 1.532121
C4 C7 1.532539
C4 C8 1.552468
C5 C10 1.522008
C5 C9 1.521567
C6 H23 1.091356
C6 C9 1.526088
C6 H24 1.093967
C7 H25 1.094600
C7 H26 1.091075
C7 C10 1.527087
C8 C14 1.532132
C8 C13 1.529628
C8 C15 1.531973
C9 H27 1.094137
C9 H28 1.094666
C10 H30 1.094536
C10 H29 1.094437
C11 H31 1.099853
C11 C16 1.518521
C11 C12 1.517058
C12 H33 1.091074
C12 H32 1.095026
C13 H36 1.091484
C13 H35 1.091837
C13 H34 1.092743
C14 H39 1.093122
C14 H37 1.091019
C14 H38 1.092576
C15 H41 1.093306
C15 H40 1.092569
C15 H42 1.090883
C16 H43 1.100062
C16 H44 1.092678
C17 H46 1.092426
C17 H45 1.103677
C17 C19 1.522498
C18 H48 1.088814
C18 H47 1.102217
C18 C20 1.518358
C19 H50 1.093318
C19 H49 1.093940
C19 C21 1.521173
C20 H53 1.091473
C20 H52 1.091270
C20 H51 1.091150
C21 H54 1.091988
C21 H55 1.091953
C21 H56 1.090630

Solvation input

CPCM Dielectric -0.01479879Eh

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 -912.31420428 Eh
Nuclear Repulsion 1916.42244840 Eh
Electronic Energy -2828.73665268 Eh
One Electron Energy -5046.60129046 Eh
Two Electron Energy 2217.86463779 Eh
Potential Energy -1820.11209548 Eh
Kinetic Energy 907.79789120 Eh
Virial Ratio 2.00497502
Dispersion correction -0.029952977 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.78915 -2.37664 -0.58749
y -12.34006 12.07907 -0.26098
z -0.24876 -0.20028 -0.44903
μ [Debye] 1.99315

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31420428 Eh
Final Single Point Energy -912.34415725
CPCM Dielectric -0.01479879 Eh
Nuclear Repulsion 1916.4224484 Eh
Dispersion correction -0.029952977 Eh

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