GENERAL INFO

Title: spiroxamine_CONF830_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433844
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 1.411587
O1 C5 1.416373
O2 C12 1.412863
O2 C5 1.413019
N3 C16 1.447335
N3 C17 1.455008
N3 C18 1.455181
C4 H22 1.100371
C4 C7 1.532676
C4 C6 1.533176
C4 C8 1.552537
C5 C10 1.520496
C5 C9 1.522096
C6 H23 1.091387
C6 C9 1.527357
C6 H24 1.093711
C7 H26 1.091255
C7 C10 1.525003
C7 H25 1.093981
C8 C15 1.532517
C8 C13 1.530357
C8 C14 1.531789
C9 H28 1.094446
C9 H27 1.094095
C10 H30 1.092836
C10 H29 1.094663
C11 C12 1.521422
C11 H31 1.092752
C11 C16 1.529945
C12 H33 1.096384
C12 H32 1.091917
C13 H36 1.091651
C13 H34 1.091552
C13 H35 1.092745
C14 H37 1.090931
C14 H38 1.092628
C14 H39 1.093330
C15 H41 1.093250
C15 H40 1.092519
C15 H42 1.090906
C16 H43 1.104508
C16 H44 1.092767
C17 H45 1.102727
C17 H46 1.091571
C17 C19 1.523356
C18 C20 1.518876
C18 H48 1.091733
C18 H47 1.102886
C19 H50 1.093271
C19 C21 1.520542
C19 H49 1.093479
C20 H51 1.090395
C20 H52 1.091023
C20 H53 1.090760
C21 H56 1.092014
C21 H54 1.091708
C21 H55 1.090623

Solvation input

CPCM Dielectric -0.01772827Eh

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 -912.31310051 Eh
Nuclear Repulsion 1952.96895780 Eh
Electronic Energy -2865.28205831 Eh
One Electron Energy -5120.06154139 Eh
Two Electron Energy 2254.77948308 Eh
Potential Energy -1820.11065879 Eh
Kinetic Energy 907.79755827 Eh
Virial Ratio 2.00497417
Dispersion correction -0.030327616 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.86268 -4.60156 -0.73888
y -16.70720 16.77007 0.06286
z 1.89245 -2.13201 -0.23956
μ [Debye] 1.98078

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31310051 Eh
Final Single Point Energy -912.34342813
CPCM Dielectric -0.01772827 Eh
Nuclear Repulsion 1952.9689578 Eh
Dispersion correction -0.030327616 Eh

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