GENERAL INFO

Title: spiroxamine_CONF677_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433871
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 1.416000
O1 C5 1.412361
O2 C12 1.411691
O2 C5 1.408250
N3 C18 1.458612
N3 C16 1.444937
N3 C17 1.450534
C4 H22 1.100340
C4 C7 1.532345
C4 C6 1.532255
C4 C8 1.552817
C5 C10 1.527309
C5 C9 1.516970
C6 H23 1.090974
C6 C9 1.526660
C6 H24 1.094285
C7 H26 1.091382
C7 C10 1.525994
C7 H25 1.094005
C8 C15 1.531703
C8 C13 1.530615
C8 C14 1.532054
C9 H28 1.094227
C9 H27 1.093461
C10 H30 1.094178
C10 H29 1.094627
C11 H31 1.095689
C11 C12 1.535492
C11 C16 1.520073
C12 H33 1.090392
C12 H32 1.097649
C13 H35 1.091840
C13 H36 1.092884
C13 H34 1.091580
C14 H38 1.090973
C14 H39 1.092512
C14 H37 1.093194
C15 H40 1.093132
C15 H42 1.092682
C15 H41 1.090905
C16 H43 1.105073
C16 H44 1.093202
C17 C19 1.524548
C17 H46 1.103021
C17 H45 1.093699
C18 H48 1.096281
C18 C20 1.521025
C18 H47 1.095423
C19 C21 1.521259
C19 H50 1.093705
C19 H49 1.094360
C20 H53 1.091026
C20 H51 1.091867
C20 H52 1.090551
C21 H55 1.092601
C21 H56 1.089956
C21 H54 1.091136

Solvation input

CPCM Dielectric -0.01796233Eh

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 -912.31150807 Eh
Nuclear Repulsion 1966.10635847 Eh
Electronic Energy -2878.41786654 Eh
One Electron Energy -5146.22485687 Eh
Two Electron Energy 2267.80699033 Eh
Potential Energy -1820.10515022 Eh
Kinetic Energy 907.79364214 Eh
Virial Ratio 2.00497675
Dispersion correction -0.031611325 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.41204 -5.18944 -0.77740
y -18.41345 18.32368 -0.08977
z -1.24207 1.89543 0.65337
μ [Debye] 2.59125

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31150807 Eh
Final Single Point Energy -912.3431194
CPCM Dielectric -0.01796233 Eh
Nuclear Repulsion 1966.10635847 Eh
Dispersion correction -0.031611325 Eh

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