GENERAL INFO

Title: spiroxamine_CONF469_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433757
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 1.418794
O1 C5 1.408145
O2 C12 1.416139
O2 C5 1.412311
N3 C18 1.458945
N3 C17 1.456057
N3 C16 1.450858
C4 C7 1.531522
C4 H22 1.100187
C4 C6 1.531855
C4 C8 1.550479
C5 C10 1.516177
C5 C9 1.525476
C6 H23 1.091021
C6 C9 1.526083
C6 H24 1.093968
C7 H26 1.090617
C7 C10 1.526186
C7 H25 1.094145
C8 C14 1.531629
C8 C13 1.530393
C8 C15 1.531551
C9 H27 1.094468
C9 H28 1.094121
C10 H29 1.093667
C10 H30 1.093238
C11 C12 1.538878
C11 H31 1.096146
C11 C16 1.524656
C12 H32 1.093707
C12 H33 1.093267
C13 H36 1.092472
C13 H34 1.091622
C13 H35 1.091297
C14 H38 1.090584
C14 H39 1.092192
C14 H37 1.092856
C15 H41 1.092983
C15 H42 1.090844
C15 H40 1.092227
C16 H44 1.095003
C16 H43 1.092275
C17 H46 1.092013
C17 H45 1.102306
C17 C19 1.522041
C18 H48 1.091197
C18 C20 1.519851
C18 H47 1.100004
C19 H50 1.092953
C19 H49 1.092638
C19 C21 1.521070
C20 H51 1.090577
C20 H52 1.090428
C20 H53 1.090910
C21 H56 1.091348
C21 H55 1.091594
C21 H54 1.090331

Solvation input

CPCM Dielectric -0.02053591Eh

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 -912.30348288 Eh
Nuclear Repulsion 1905.97265409 Eh
Electronic Energy -2818.27613697 Eh
One Electron Energy -5025.42035066 Eh
Two Electron Energy 2207.14421368 Eh
Potential Energy -1820.11526459 Eh
Kinetic Energy 907.81178170 Eh
Virial Ratio 2.00494783
Dispersion correction -0.028705834 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.68150 -2.71882 -0.03732
y -15.08965 15.02640 -0.06324
z -4.91156 4.00889 -0.90268
μ [Debye] 2.30200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30348288 Eh
Final Single Point Energy -912.33218872
CPCM Dielectric -0.02053591 Eh
Nuclear Repulsion 1905.97265409 Eh
Dispersion correction -0.028705834 Eh

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