GENERAL INFO

Title: spiroxamine_CONF528_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433886
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 1.419026
O1 C5 1.417362
O2 C12 1.412924
O2 C5 1.405880
N3 C16 1.448403
N3 C17 1.461010
N3 C18 1.455121
C4 H22 1.100409
C4 C6 1.531786
C4 C7 1.532395
C4 C8 1.552057
C5 C9 1.517414
C5 C10 1.527183
C6 C9 1.526907
C6 H23 1.091042
C6 H24 1.094132
C7 H25 1.094214
C7 H26 1.091344
C7 C10 1.525856
C8 C14 1.529834
C8 C13 1.532153
C8 C15 1.531843
C9 H28 1.094270
C9 H27 1.093512
C10 H30 1.094130
C10 H29 1.094784
C11 H31 1.096170
C11 C12 1.531378
C11 C16 1.520298
C12 H32 1.096911
C12 H33 1.090215
C13 H34 1.093260
C13 H36 1.092551
C13 H35 1.090927
C14 H39 1.091677
C14 H37 1.091571
C14 H38 1.092783
C15 H40 1.091003
C15 H41 1.093256
C15 H42 1.092578
C16 H44 1.102112
C16 H43 1.092602
C17 H45 1.095849
C17 H46 1.095939
C17 C19 1.524540
C18 H47 1.091369
C18 C20 1.518778
C18 H48 1.102588
C19 H49 1.094347
C19 H50 1.094222
C19 C21 1.519687
C20 H53 1.090942
C20 H51 1.091159
C20 H52 1.091279
C21 H56 1.092441
C21 H54 1.091186
C21 H55 1.091005

Solvation input

CPCM Dielectric -0.01529049Eh

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 -912.31221517 Eh
Nuclear Repulsion 1894.99718779 Eh
Electronic Energy -2807.30940296 Eh
One Electron Energy -5003.34236773 Eh
Two Electron Energy 2196.03296477 Eh
Potential Energy -1820.10849835 Eh
Kinetic Energy 907.79628318 Eh
Virial Ratio 2.00497461
Dispersion correction -0.029674669 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.47566 -1.93740 -0.46174
y -9.43208 8.64754 -0.78455
z 0.93812 -0.89390 0.04422
μ [Debye] 2.31662

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31221517 Eh
Final Single Point Energy -912.34188983
CPCM Dielectric -0.01529049 Eh
Nuclear Repulsion 1894.99718779 Eh
Dispersion correction -0.029674669 Eh

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