GENERAL INFO

Title: spiroxamine_CONF476_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433895
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 C5 1.416165
O1 C11 1.417105
O2 C5 1.413928
O2 C12 1.412936
N3 C18 1.452208
N3 C16 1.453909
N3 C17 1.451289
C4 C7 1.532302
C4 C6 1.531863
C4 H22 1.100463
C4 C8 1.551727
C5 C9 1.522021
C5 C10 1.521470
C6 H23 1.091489
C6 C9 1.525400
C6 H24 1.093969
C7 H26 1.090980
C7 C10 1.526743
C7 H25 1.094473
C8 C14 1.529988
C8 C15 1.531904
C8 C13 1.531813
C9 H28 1.094717
C9 H27 1.094150
C10 H30 1.094127
C10 H29 1.094445
C11 C12 1.518905
C11 H31 1.098934
C11 C16 1.518561
C12 H33 1.090279
C12 H32 1.098467
C13 H35 1.092476
C13 H34 1.090961
C13 H36 1.093297
C14 H38 1.092742
C14 H37 1.092051
C14 H39 1.091408
C15 H41 1.090910
C15 H40 1.092593
C15 H42 1.093051
C16 H44 1.095188
C16 H43 1.096141
C17 H46 1.094431
C17 H45 1.102683
C17 C19 1.522267
C18 C20 1.525365
C18 H47 1.093398
C18 H48 1.093917
C19 H50 1.093413
C19 H49 1.093963
C19 C21 1.520840
C20 H53 1.091564
C20 H52 1.091886
C20 H51 1.091155
C21 H56 1.090685
C21 H54 1.092029
C21 H55 1.091906

Solvation input

CPCM Dielectric -0.01508841Eh

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 -912.31455587 Eh
Nuclear Repulsion 1866.08245777 Eh
Electronic Energy -2778.39701364 Eh
One Electron Energy -4945.64504358 Eh
Two Electron Energy 2167.24802994 Eh
Potential Energy -1820.11258213 Eh
Kinetic Energy 907.79802626 Eh
Virial Ratio 2.00497526
Dispersion correction -0.027922670 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.89420 -2.43727 -0.54307
y -12.43235 12.07963 -0.35272
z 2.25588 -1.90798 0.34790
μ [Debye] 1.86847

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31455587 Eh
Final Single Point Energy -912.34247854
CPCM Dielectric -0.01508841 Eh
Nuclear Repulsion 1866.08245777 Eh
Dispersion correction -0.027922670 Eh

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