GENERAL INFO

Title: spiroxamine_CONF763_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433708
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 1.415265
O1 C5 1.418101
O2 C12 1.416190
O2 C5 1.413747
N3 C16 1.449535
N3 C18 1.456711
N3 C17 1.460590
C4 C7 1.532706
C4 H22 1.100039
C4 C6 1.533601
C4 C8 1.552493
C5 C10 1.520761
C5 C9 1.521028
C6 H23 1.090828
C6 C9 1.527356
C6 H24 1.093696
C7 H26 1.091084
C7 C10 1.524453
C7 H25 1.093780
C8 C15 1.531599
C8 C13 1.531364
C8 C14 1.531711
C9 H28 1.094055
C9 H27 1.093846
C10 H30 1.092910
C10 H29 1.094327
C11 C12 1.520709
C11 H31 1.092524
C11 C16 1.523987
C12 H32 1.091149
C12 H33 1.095509
C13 H35 1.091431
C13 H36 1.091607
C13 H34 1.092471
C14 H38 1.090614
C14 H39 1.092237
C14 H37 1.093008
C15 H41 1.092877
C15 H40 1.092207
C15 H42 1.090680
C16 H44 1.093804
C16 H43 1.104197
C17 H45 1.092847
C17 C19 1.527095
C17 H46 1.099734
C18 H48 1.102064
C18 C20 1.518030
C18 H47 1.092345
C19 H50 1.093792
C19 C21 1.521335
C19 H49 1.090998
C20 H52 1.090584
C20 H53 1.090897
C20 H51 1.090604
C21 H55 1.091994
C21 H54 1.091120
C21 H56 1.090028

Solvation input

CPCM Dielectric -0.02148269Eh

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 -912.29934855 Eh
Nuclear Repulsion 1978.53317070 Eh
Electronic Energy -2890.83251925 Eh
One Electron Energy -5171.47511806 Eh
Two Electron Energy 2280.64259882 Eh
Potential Energy -1820.10601354 Eh
Kinetic Energy 907.80666500 Eh
Virial Ratio 2.00494894
Dispersion correction -0.032165392 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.07043 -4.88571 -0.81528
y -17.88744 18.10047 0.21303
z 0.97475 -1.23065 -0.25590
μ [Debye] 2.23845

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.29934855 Eh
Final Single Point Energy -912.33151394
CPCM Dielectric -0.02148269 Eh
Nuclear Repulsion 1978.5331707 Eh
Dispersion correction -0.032165392 Eh

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