GENERAL INFO

Title: spiroxamine_CONF536_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433885
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 1.422029
O1 C5 1.417153
O2 C12 1.412184
O2 C5 1.406841
N3 C17 1.454670
N3 C16 1.447448
N3 C18 1.453473
C4 C7 1.531969
C4 H22 1.100681
C4 C6 1.532309
C4 C8 1.551667
C5 C10 1.526729
C5 C9 1.518109
C6 H23 1.091472
C6 C9 1.526358
C6 H24 1.094621
C7 C10 1.526244
C7 H26 1.091011
C7 H25 1.094397
C8 C13 1.532611
C8 C14 1.530261
C8 C15 1.532739
C9 H28 1.094502
C9 H27 1.093565
C10 H30 1.094385
C10 H29 1.094893
C11 C12 1.530574
C11 H31 1.096601
C11 C16 1.533009
C12 H33 1.090632
C12 H32 1.096985
C13 H36 1.092522
C13 H35 1.090963
C13 H34 1.093252
C14 H39 1.092905
C14 H37 1.091633
C14 H38 1.091730
C15 H41 1.090996
C15 H40 1.092615
C15 H42 1.093358
C16 H43 1.095368
C16 H44 1.092445
C17 H45 1.092644
C17 H46 1.103404
C17 C19 1.522715
C18 H48 1.102983
C18 H47 1.092525
C18 C20 1.521597
C19 H50 1.092900
C19 C21 1.522335
C19 H49 1.093816
C20 H52 1.091154
C20 H53 1.090146
C20 H51 1.091546
C21 H54 1.092089
C21 H55 1.091797
C21 H56 1.090820

Solvation input

CPCM Dielectric -0.01668698Eh

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 -912.31338403 Eh
Nuclear Repulsion 1878.08930202 Eh
Electronic Energy -2790.40268605 Eh
One Electron Energy -4969.37626068 Eh
Two Electron Energy 2178.97357463 Eh
Potential Energy -1820.08420553 Eh
Kinetic Energy 907.77082150 Eh
Virial Ratio 2.00500409
Dispersion correction -0.028404220 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.28302 -1.66666 -0.38365
y -10.41637 10.55175 0.13538
z 1.72154 -1.50400 0.21754
μ [Debye] 1.17265

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31338403 Eh
Final Single Point Energy -912.34178825
CPCM Dielectric -0.01668698 Eh
Nuclear Repulsion 1878.08930202 Eh
Dispersion correction -0.028404220 Eh

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