GENERAL INFO

Title: spiroxamine_CONF278_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433944
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 1.419239
O1 C5 1.416220
O2 C12 1.410478
O2 C5 1.407622
N3 C18 1.449436
N3 C17 1.450093
N3 C16 1.443683
C4 H22 1.100333
C4 C7 1.532505
C4 C6 1.532007
C4 C8 1.552699
C5 C10 1.526758
C5 C9 1.517565
C6 H23 1.091031
C6 C9 1.525895
C6 H24 1.094518
C7 H26 1.091495
C7 C10 1.526440
C7 H25 1.094399
C8 C15 1.531713
C8 C13 1.529971
C8 C14 1.532049
C9 H28 1.094397
C9 H27 1.093507
C10 H30 1.094562
C10 H29 1.094580
C11 H31 1.095821
C11 C12 1.530967
C11 C16 1.524757
C12 H33 1.090416
C12 H32 1.098314
C13 H35 1.091977
C13 H36 1.092844
C13 H34 1.091434
C14 H38 1.090953
C14 H39 1.092481
C14 H37 1.093181
C15 H41 1.093137
C15 H40 1.092659
C15 H42 1.090945
C16 H43 1.097364
C16 H44 1.093201
C17 H45 1.095748
C17 H46 1.100036
C17 C19 1.523336
C18 C20 1.528847
C18 H47 1.096475
C18 H48 1.093480
C19 H50 1.093201
C19 H49 1.093652
C19 C21 1.521483
C20 H51 1.089874
C20 H53 1.091721
C20 H52 1.091187
C21 H54 1.092023
C21 H56 1.090774
C21 H55 1.091993

Solvation input

CPCM Dielectric -0.01585568Eh

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 -912.31017126 Eh
Nuclear Repulsion 1972.42156016 Eh
Electronic Energy -2884.73173142 Eh
One Electron Energy -5158.30798057 Eh
Two Electron Energy 2273.57624915 Eh
Potential Energy -1820.09173940 Eh
Kinetic Energy 907.78156814 Eh
Virial Ratio 2.00498865
Dispersion correction -0.032219617 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.49413 -6.70751 -0.21337
y -17.45673 17.43704 -0.01969
z -1.78379 2.03303 0.24925
μ [Debye] 0.83547

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31017126 Eh
Final Single Point Energy -912.34239088
CPCM Dielectric -0.01585568 Eh
Nuclear Repulsion 1972.42156016 Eh
Dispersion correction -0.032219617 Eh

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