GENERAL INFO

Title: spiroxamine_CONF656_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433721
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 1.421434
O1 C5 1.417792
O2 C12 1.412538
O2 C5 1.409834
N3 C17 1.457616
N3 C16 1.450502
N3 C18 1.466474
C4 C7 1.531918
C4 H22 1.100209
C4 C6 1.531492
C4 C8 1.551158
C5 C10 1.526738
C5 C9 1.516106
C6 H23 1.090691
C6 C9 1.526219
C6 H24 1.094217
C7 H26 1.091091
C7 C10 1.526165
C7 H25 1.094563
C8 C15 1.532066
C8 C13 1.529930
C8 C14 1.531663
C9 H28 1.094043
C9 H27 1.093129
C10 H30 1.093868
C10 H29 1.094422
C11 H31 1.094914
C11 C12 1.531901
C11 C16 1.518351
C12 H33 1.089939
C12 H32 1.097628
C13 H36 1.091625
C13 H34 1.092510
C13 H35 1.091251
C14 H39 1.090629
C14 H37 1.092257
C14 H38 1.093033
C15 H42 1.092822
C15 H41 1.092232
C15 H40 1.090737
C16 H44 1.103871
C16 H43 1.094318
C17 H46 1.093084
C17 H45 1.102953
C17 C19 1.521567
C18 H47 1.096119
C18 H48 1.092374
C18 C20 1.518795
C19 C21 1.521368
C19 H49 1.093503
C19 H50 1.092966
C20 H52 1.091460
C20 H53 1.091099
C20 H51 1.089692
C21 H56 1.091449
C21 H55 1.091751
C21 H54 1.090331

Solvation input

CPCM Dielectric -0.02005692Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.30203417 Eh
Nuclear Repulsion 1909.59087492 Eh
Electronic Energy -2821.89290909 Eh
One Electron Energy -5032.80557763 Eh
Two Electron Energy 2210.91266854 Eh
Potential Energy -1820.09913576 Eh
Kinetic Energy 907.79710158 Eh
Virial Ratio 2.00496249
Dispersion correction -0.029534805 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.16253 -2.33260 -0.17007
y -17.77406 17.36848 -0.40558
z -0.31405 1.25590 0.94184
μ [Debye] 2.64211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30203417 Eh
Final Single Point Energy -912.33156898
CPCM Dielectric -0.02005692 Eh
Nuclear Repulsion 1909.59087492 Eh
Dispersion correction -0.029534805 Eh

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