GENERAL INFO

Title: spiroxamine_CONF458_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433900
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 1.414655
O1 C5 1.416774
O2 C12 1.413286
O2 C5 1.412536
N3 C16 1.446364
N3 C18 1.451451
N3 C17 1.453202
C4 C7 1.531926
C4 H22 1.100389
C4 C6 1.532853
C4 C8 1.552388
C5 C10 1.521940
C5 C9 1.522452
C6 H23 1.091083
C6 C9 1.527487
C6 H24 1.094239
C7 H26 1.091461
C7 C10 1.524583
C7 H25 1.093880
C8 C15 1.531847
C8 C13 1.530294
C8 C14 1.532425
C9 H28 1.094508
C9 H27 1.094153
C10 H30 1.093429
C10 H29 1.094667
C11 C12 1.520522
C11 H31 1.093785
C11 C16 1.525678
C12 H32 1.091944
C12 H33 1.096408
C13 H36 1.091889
C13 H34 1.092806
C13 H35 1.091480
C14 H37 1.090850
C14 H38 1.092525
C14 H39 1.093199
C15 H41 1.093151
C15 H40 1.092540
C15 H42 1.090996
C16 H44 1.093731
C16 H43 1.101910
C17 C19 1.524857
C17 H45 1.100376
C17 H46 1.093510
C18 C20 1.526723
C18 H48 1.094526
C18 H47 1.093201
C19 H50 1.094007
C19 H49 1.093907
C19 C21 1.520529
C20 H53 1.091587
C20 H52 1.091501
C20 H51 1.091360
C21 H54 1.092553
C21 H56 1.089579
C21 H55 1.090926

Solvation input

CPCM Dielectric -0.01758848Eh

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 -912.31241213 Eh
Nuclear Repulsion 1948.72772047 Eh
Electronic Energy -2861.04013259 Eh
One Electron Energy -5111.56442698 Eh
Two Electron Energy 2250.52429439 Eh
Potential Energy -1820.10758508 Eh
Kinetic Energy 907.79517295 Eh
Virial Ratio 2.00497606
Dispersion correction -0.030650363 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.48111 -4.23994 -0.75882
y -14.97168 15.07025 0.09857
z 1.42445 -1.46043 -0.03598
μ [Debye] 1.94712

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31241213 Eh
Final Single Point Energy -912.34306249
CPCM Dielectric -0.01758848 Eh
Nuclear Repulsion 1948.72772047 Eh
Dispersion correction -0.030650363 Eh

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