GENERAL INFO

Title: spiroxamine_CONF256_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433952
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 1.422399
O1 C5 1.418928
O2 C12 1.410378
O2 C5 1.405876
N3 C17 1.454128
N3 C18 1.454683
N3 C16 1.450467
C4 C7 1.532546
C4 H22 1.100352
C4 C6 1.532015
C4 C8 1.552425
C5 C9 1.524990
C5 C10 1.519059
C6 C9 1.527329
C6 H23 1.090960
C6 H24 1.094607
C7 C10 1.524412
C7 H25 1.094318
C7 H26 1.091689
C8 C15 1.532055
C8 C14 1.530396
C8 C13 1.531970
C9 H28 1.094778
C9 H27 1.094338
C10 H30 1.093818
C10 H29 1.094567
C11 H31 1.094883
C11 C12 1.528789
C11 C16 1.530744
C12 H32 1.091518
C12 H33 1.096225
C13 H36 1.093102
C13 H35 1.092550
C13 H34 1.091087
C14 H38 1.091651
C14 H37 1.092083
C14 H39 1.092749
C15 H42 1.092587
C15 H41 1.093277
C15 H40 1.090859
C16 H43 1.092624
C16 H44 1.093843
C17 H46 1.101923
C17 H45 1.095014
C17 C19 1.521430
C18 H47 1.102350
C18 H48 1.093313
C18 C20 1.518766
C19 H50 1.091525
C19 H49 1.093655
C19 C21 1.521828
C20 H51 1.091286
C20 H52 1.090594
C20 H53 1.090878
C21 H55 1.092335
C21 H54 1.090769
C21 H56 1.091991

Solvation input

CPCM Dielectric -0.01589463Eh

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 -912.31243897 Eh
Nuclear Repulsion 1947.02936804 Eh
Electronic Energy -2859.34180700 Eh
One Electron Energy -5107.59570055 Eh
Two Electron Energy 2248.25389355 Eh
Potential Energy -1820.09363920 Eh
Kinetic Energy 907.78120024 Eh
Virial Ratio 2.00499155
Dispersion correction -0.031020908 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.91873 -5.96169 -0.04296
y -13.35518 13.70405 0.34887
z -3.31539 2.69888 -0.61650
μ [Debye] 1.80384

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31243897 Eh
Final Single Point Energy -912.34345988
CPCM Dielectric -0.01589463 Eh
Nuclear Repulsion 1947.02936804 Eh
Dispersion correction -0.031020908 Eh

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