GENERAL INFO

Title: spiroxamine_CONF348_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433928
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 1.421365
O1 C5 1.420024
O2 C12 1.411364
O2 C5 1.407172
N3 C18 1.454585
N3 C17 1.452804
N3 C16 1.450527
C4 H22 1.100428
C4 C6 1.532340
C4 C8 1.552106
C4 C7 1.532003
C5 C9 1.525068
C5 C10 1.519272
C6 C9 1.527920
C6 H23 1.091171
C6 H24 1.094406
C7 H26 1.091292
C7 H25 1.094184
C7 C10 1.524194
C8 C14 1.531864
C8 C13 1.529949
C8 C15 1.532363
C9 H28 1.094657
C9 H27 1.094300
C10 H30 1.093709
C10 H29 1.094644
C11 C12 1.525957
C11 H31 1.094428
C11 C16 1.531519
C12 H32 1.091317
C12 H33 1.096486
C13 H36 1.091925
C13 H35 1.091462
C13 H34 1.092755
C14 H37 1.093245
C14 H38 1.090968
C14 H39 1.092442
C15 H41 1.092566
C15 H40 1.090944
C15 H42 1.093157
C16 H43 1.093195
C16 H44 1.094002
C17 H45 1.102525
C17 H46 1.094134
C17 C19 1.523875
C18 H48 1.100193
C18 H47 1.093551
C18 C20 1.518306
C19 H49 1.093200
C19 H50 1.093325
C19 C21 1.520450
C20 H52 1.089499
C20 H51 1.090933
C20 H53 1.091316
C21 H55 1.091940
C21 H54 1.090141
C21 H56 1.090850

Solvation input

CPCM Dielectric -0.01587970Eh

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 -912.31226200 Eh
Nuclear Repulsion 1929.43061146 Eh
Electronic Energy -2841.74287346 Eh
One Electron Energy -5072.40461848 Eh
Two Electron Energy 2230.66174502 Eh
Potential Energy -1820.09988502 Eh
Kinetic Energy 907.78762302 Eh
Virial Ratio 2.00498425
Dispersion correction -0.030626615 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.01980 -4.18182 -0.16201
y -11.30115 11.58713 0.28598
z -2.14176 1.53646 -0.60529
μ [Debye] 1.75073

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.312262 Eh
Final Single Point Energy -912.34288861
CPCM Dielectric -0.0158797 Eh
Nuclear Repulsion 1929.43061146 Eh
Dispersion correction -0.030626615 Eh

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