GENERAL INFO

Title: spiroxamine_CONF272_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433948
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 1.419360
O1 C5 1.422254
O2 C12 1.413425
O2 C5 1.407491
N3 C17 1.460050
N3 C16 1.446748
N3 C18 1.454739
C4 H22 1.100351
C4 C6 1.532040
C4 C8 1.551232
C4 C7 1.531972
C5 C10 1.519763
C5 C9 1.525380
C6 H23 1.091164
C6 C9 1.526090
C6 H24 1.094211
C7 H26 1.091106
C7 H25 1.094350
C7 C10 1.525556
C8 C13 1.532227
C8 C14 1.529359
C8 C15 1.531943
C9 H28 1.094438
C9 H27 1.094115
C10 H30 1.093683
C10 H29 1.094382
C11 H31 1.094189
C11 C12 1.519709
C11 C16 1.525565
C12 H32 1.090238
C12 H33 1.096596
C13 H34 1.093279
C13 H35 1.090951
C13 H36 1.092479
C14 H39 1.092826
C14 H37 1.091641
C14 H38 1.091709
C15 H40 1.090903
C15 H41 1.093230
C15 H42 1.092465
C16 H44 1.102409
C16 H43 1.092663
C17 C19 1.523864
C17 H45 1.095295
C17 H46 1.096305
C18 H48 1.102303
C18 H47 1.091120
C18 C20 1.518409
C19 H49 1.093823
C19 H50 1.094072
C19 C21 1.519849
C20 H52 1.090755
C20 H53 1.090978
C20 H51 1.090933
C21 H54 1.090645
C21 H56 1.090814
C21 H55 1.092157

Solvation input

CPCM Dielectric -0.01449191Eh

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 -912.31285095 Eh
Nuclear Repulsion 1883.66352633 Eh
Electronic Energy -2795.97637729 Eh
One Electron Energy -4980.86369123 Eh
Two Electron Energy 2184.88731395 Eh
Potential Energy -1820.11997372 Eh
Kinetic Energy 907.80712277 Eh
Virial Ratio 2.00496331
Dispersion correction -0.029238646 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.87354 -2.23677 -0.36323
y -4.63549 4.31565 -0.31984
z -0.14389 -0.12226 -0.26615
μ [Debye] 1.40390

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31285095 Eh
Final Single Point Energy -912.3420896
CPCM Dielectric -0.01449191 Eh
Nuclear Repulsion 1883.66352633 Eh
Dispersion correction -0.029238646 Eh

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