GENERAL INFO

Title: spiroxamine_CONF479_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433894
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 1.416233
O1 C5 1.416071
O2 C12 1.413729
O2 C5 1.413637
N3 C17 1.453690
N3 C18 1.453523
N3 C16 1.451706
C4 H22 1.100335
C4 C6 1.531587
C4 C8 1.552390
C4 C7 1.532126
C5 C10 1.522043
C5 C9 1.521736
C6 H23 1.091513
C6 C9 1.525524
C6 H24 1.094017
C7 H25 1.094380
C7 H26 1.091104
C7 C10 1.526927
C8 C14 1.532198
C8 C13 1.529813
C8 C15 1.531993
C9 H27 1.094138
C9 H28 1.094685
C10 H30 1.094360
C10 H29 1.094396
C11 H31 1.099910
C11 C16 1.521385
C11 C12 1.516897
C12 H33 1.091005
C12 H32 1.095332
C13 H36 1.091399
C13 H35 1.091988
C13 H34 1.092750
C14 H37 1.093198
C14 H38 1.091031
C14 H39 1.092571
C15 H40 1.093361
C15 H42 1.092606
C15 H41 1.090977
C16 H44 1.096320
C16 H43 1.094685
C17 H46 1.094944
C17 C19 1.530012
C17 H45 1.095358
C18 H48 1.100919
C18 C20 1.517981
C18 H47 1.093371
C19 H49 1.093450
C19 H50 1.094145
C19 C21 1.521363
C20 H51 1.090320
C20 H53 1.091352
C20 H52 1.090733
C21 H56 1.092101
C21 H54 1.092121
C21 H55 1.090877

Solvation input

CPCM Dielectric -0.01627322Eh

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 -912.31339335 Eh
Nuclear Repulsion 1910.35410531 Eh
Electronic Energy -2822.66749866 Eh
One Electron Energy -5034.66622911 Eh
Two Electron Energy 2211.99873045 Eh
Potential Energy -1820.10387184 Eh
Kinetic Energy 907.79047849 Eh
Virial Ratio 2.00498233
Dispersion correction -0.029933416 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.68745 -2.54344 -0.85600
y -12.18925 11.92254 -0.26671
z -1.39568 1.05619 -0.33949
μ [Debye] 2.43684

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31339335 Eh
Final Single Point Energy -912.34332677
CPCM Dielectric -0.01627322 Eh
Nuclear Repulsion 1910.35410531 Eh
Dispersion correction -0.029933416 Eh

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