GENERAL INFO

Title: spiroxamine_CONF824_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433846
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 1.411796
O1 C5 1.417466
O2 C12 1.413099
O2 C5 1.412083
N3 C16 1.447286
N3 C17 1.455652
N3 C18 1.455773
C4 H22 1.100370
C4 C7 1.532613
C4 C6 1.532846
C4 C8 1.552345
C5 C10 1.520008
C5 C9 1.522407
C6 H23 1.091415
C6 C9 1.526698
C6 H24 1.093723
C7 C10 1.525406
C7 H25 1.094082
C7 H26 1.091215
C8 C15 1.532355
C8 C14 1.531945
C8 C13 1.530235
C9 H28 1.094528
C9 H27 1.094148
C10 H30 1.093205
C10 H29 1.094625
C11 C12 1.521275
C11 H31 1.092634
C11 C16 1.530675
C12 H33 1.096452
C12 H32 1.091709
C13 H35 1.092755
C13 H34 1.091548
C13 H36 1.091814
C14 H37 1.090939
C14 H38 1.092599
C14 H39 1.093315
C15 H41 1.093304
C15 H40 1.092515
C15 H42 1.090898
C16 H43 1.104672
C16 H44 1.092882
C17 C19 1.523657
C17 H45 1.102758
C17 H46 1.091598
C18 C20 1.519278
C18 H48 1.091867
C18 H47 1.102985
C19 H49 1.093786
C19 C21 1.520317
C19 H50 1.093703
C20 H51 1.090751
C20 H53 1.091027
C20 H52 1.091238
C21 H56 1.092189
C21 H55 1.090835
C21 H54 1.091953

Solvation input

CPCM Dielectric -0.01762777Eh

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 -912.31283021 Eh
Nuclear Repulsion 1954.28338734 Eh
Electronic Energy -2866.59621755 Eh
One Electron Energy -5122.72057105 Eh
Two Electron Energy 2256.12435351 Eh
Potential Energy -1820.10461097 Eh
Kinetic Energy 907.79178076 Eh
Virial Ratio 2.00498027
Dispersion correction -0.030363884 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.95749 -4.66377 -0.70628
y -16.61696 16.71005 0.09309
z 1.71501 -2.02541 -0.31040
μ [Debye] 1.97516

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31283021 Eh
Final Single Point Energy -912.34319409
CPCM Dielectric -0.01762777 Eh
Nuclear Repulsion 1954.28338734 Eh
Dispersion correction -0.030363884 Eh

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