GENERAL INFO

Title: spiroxamine_CONF577_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433737
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 1.424994
O1 C5 1.418047
O2 C12 1.414268
O2 C5 1.408893
N3 C16 1.450917
N3 C17 1.456025
N3 C18 1.458839
C4 H22 1.100302
C4 C6 1.532085
C4 C8 1.550969
C4 C7 1.532033
C5 C9 1.517822
C5 C10 1.526191
C6 H23 1.090658
C6 H24 1.093886
C6 C9 1.525904
C7 H25 1.094001
C7 H26 1.090768
C7 C10 1.526019
C8 C13 1.529307
C8 C15 1.531855
C8 C14 1.532324
C9 H28 1.094096
C9 H27 1.093229
C10 H30 1.094112
C10 H29 1.094287
C11 H31 1.095774
C11 C12 1.530093
C11 C16 1.532815
C12 H33 1.089832
C12 H32 1.096446
C13 H36 1.091407
C13 H35 1.091305
C13 H34 1.092400
C14 H39 1.092865
C14 H37 1.090496
C14 H38 1.092109
C15 H41 1.092834
C15 H40 1.092132
C15 H42 1.090625
C16 H43 1.093031
C16 H44 1.091899
C17 H46 1.093962
C17 H45 1.102525
C17 C19 1.521324
C18 H48 1.101075
C18 C20 1.516913
C18 H47 1.092931
C19 H49 1.092204
C19 H50 1.092540
C19 C21 1.521657
C20 H51 1.090335
C20 H52 1.090535
C20 H53 1.090126
C21 H55 1.091515
C21 H56 1.089999
C21 H54 1.091430

Solvation input

CPCM Dielectric -0.02087948Eh

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 -912.30311381 Eh
Nuclear Repulsion 1893.95409738 Eh
Electronic Energy -2806.25721118 Eh
One Electron Energy -5001.10227713 Eh
Two Electron Energy 2194.84506595 Eh
Potential Energy -1820.10624653 Eh
Kinetic Energy 907.80313272 Eh
Virial Ratio 2.00495700
Dispersion correction -0.028990074 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.09071 -3.48660 -0.39589
y -8.45908 8.45072 -0.00836
z -0.08689 0.41319 0.32630
μ [Debye] 1.30420

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30311381 Eh
Final Single Point Energy -912.33210388
CPCM Dielectric -0.02087948 Eh
Nuclear Repulsion 1893.95409738 Eh
Dispersion correction -0.028990074 Eh

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