GENERAL INFO

Title: spiroxamine_CONF639_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433723
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 C5 1.408459
O1 C11 1.416323
O2 C5 1.413077
O2 C12 1.418131
N3 C16 1.449822
N3 C17 1.456252
N3 C18 1.455196
C4 C7 1.532760
C4 C6 1.531968
C4 H22 1.100008
C4 C8 1.553104
C5 C10 1.514710
C5 C9 1.526300
C6 H23 1.091078
C6 C9 1.525188
C6 H24 1.093561
C7 H25 1.093813
C7 H26 1.090724
C7 C10 1.527583
C8 C15 1.530842
C8 C14 1.531696
C8 C13 1.531461
C9 H27 1.094186
C9 H28 1.094222
C10 H30 1.093173
C10 H29 1.093635
C11 H31 1.096284
C11 C12 1.539876
C11 C16 1.516528
C12 H33 1.093059
C12 H32 1.093155
C13 H36 1.092742
C13 H34 1.092205
C13 H35 1.090625
C14 H39 1.090661
C14 H38 1.092136
C14 H37 1.092898
C15 H41 1.091641
C15 H40 1.092361
C15 H42 1.091559
C16 H44 1.094354
C16 H43 1.101449
C17 C19 1.523710
C17 H45 1.099155
C17 H46 1.092150
C18 H48 1.093600
C18 H47 1.092701
C18 C20 1.525784
C19 C21 1.521465
C19 H49 1.093240
C19 H50 1.093607
C20 H53 1.090947
C20 H52 1.090909
C20 H51 1.090788
C21 H56 1.092125
C21 H54 1.090728
C21 H55 1.089574

Solvation input

CPCM Dielectric -0.02383501Eh

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 -912.30191063 Eh
Nuclear Repulsion 1940.36924720 Eh
Electronic Energy -2852.67115782 Eh
One Electron Energy -5094.95184002 Eh
Two Electron Energy 2242.28068220 Eh
Potential Energy -1820.10945334 Eh
Kinetic Energy 907.80754272 Eh
Virial Ratio 2.00495079
Dispersion correction -0.030507983 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.85264 -3.58142 -0.72878
y -15.66311 15.59839 -0.06471
z -1.71110 0.89499 -0.81611
μ [Debye] 2.78596

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30191063 Eh
Final Single Point Energy -912.33241861
CPCM Dielectric -0.02383501 Eh
Nuclear Repulsion 1940.3692472 Eh
Dispersion correction -0.030507983 Eh

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