GENERAL INFO

Title: spiroxamine_CONF251_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433953
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 1.422935
O1 C5 1.420665
O2 C12 1.410738
O2 C5 1.407148
N3 C17 1.454558
N3 C18 1.455243
N3 C16 1.451226
C4 C7 1.532326
C4 H22 1.100368
C4 C6 1.532146
C4 C8 1.551976
C5 C9 1.524218
C5 C10 1.520260
C6 C9 1.527272
C6 H23 1.090902
C6 H24 1.094597
C7 C10 1.524415
C7 H25 1.094249
C7 H26 1.091666
C8 C13 1.531832
C8 C15 1.532150
C8 C14 1.530373
C9 H28 1.094713
C9 H27 1.094229
C10 H30 1.093793
C10 H29 1.094684
C11 H31 1.094546
C11 C12 1.525436
C11 C16 1.531965
C12 H32 1.091300
C12 H33 1.096610
C13 H36 1.093133
C13 H35 1.092478
C13 H34 1.090967
C14 H39 1.092711
C14 H37 1.091965
C14 H38 1.091711
C15 H42 1.092550
C15 H41 1.093234
C15 H40 1.090842
C16 H44 1.093629
C16 H43 1.092382
C17 H46 1.102065
C17 H45 1.094949
C17 C19 1.521070
C18 H47 1.102414
C18 H48 1.093401
C18 C20 1.518640
C19 H50 1.091335
C19 H49 1.093600
C19 C21 1.521595
C20 H52 1.090492
C20 H53 1.090823
C20 H51 1.091221
C21 H55 1.092344
C21 H54 1.090839
C21 H56 1.092040

Solvation input

CPCM Dielectric -0.01605939Eh

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 -912.31220791 Eh
Nuclear Repulsion 1951.37888389 Eh
Electronic Energy -2863.69109180 Eh
One Electron Energy -5116.26659833 Eh
Two Electron Energy 2252.57550653 Eh
Potential Energy -1820.09543889 Eh
Kinetic Energy 907.78323098 Eh
Virial Ratio 2.00498905
Dispersion correction -0.031361093 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.00117 -6.09667 -0.09550
y -13.46322 13.78589 0.32266
z -2.98439 2.41711 -0.56728
μ [Debye] 1.67650

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31220791 Eh
Final Single Point Energy -912.34356901
CPCM Dielectric -0.01605939 Eh
Nuclear Repulsion 1951.37888389 Eh
Dispersion correction -0.031361093 Eh

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