GENERAL INFO

Title: spiroxamine_CONF604_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433732
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 1.416751
O1 C5 1.418733
O2 C12 1.416412
O2 C5 1.414166
N3 C16 1.447737
N3 C17 1.453520
N3 C18 1.461399
C4 H22 1.100247
C4 C6 1.532472
C4 C8 1.552191
C4 C7 1.531862
C5 C9 1.521580
C5 C10 1.520807
C6 C9 1.526920
C6 H23 1.091174
C6 H24 1.093852
C7 H25 1.094157
C7 H26 1.090847
C7 C10 1.524969
C8 C14 1.531208
C8 C13 1.530598
C8 C15 1.531632
C9 H28 1.094098
C9 H27 1.094040
C10 H30 1.093403
C10 H29 1.094496
C11 C12 1.519865
C11 H31 1.093196
C11 C16 1.523502
C12 H32 1.091297
C12 H33 1.095743
C13 H36 1.092531
C13 H35 1.091287
C13 H34 1.091553
C14 H38 1.090737
C14 H37 1.092968
C14 H39 1.092231
C15 H40 1.092312
C15 H42 1.090736
C15 H41 1.093086
C16 H43 1.102345
C16 H44 1.094238
C17 C19 1.527438
C17 H46 1.095582
C17 H45 1.094655
C18 H47 1.093004
C18 C20 1.521587
C18 H48 1.097350
C19 C21 1.521681
C19 H49 1.094143
C19 H50 1.093454
C20 H53 1.092314
C20 H52 1.091041
C20 H51 1.090602
C21 H55 1.090368
C21 H54 1.091815
C21 H56 1.091888

Solvation input

CPCM Dielectric -0.02279190Eh

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 -912.30109774 Eh
Nuclear Repulsion 1923.74533507 Eh
Electronic Energy -2836.04643282 Eh
One Electron Energy -5061.73845294 Eh
Two Electron Energy 2225.69202012 Eh
Potential Energy -1820.10262162 Eh
Kinetic Energy 907.80152388 Eh
Virial Ratio 2.00495656
Dispersion correction -0.029429045 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.82743 -2.75096 -0.92353
y -14.68137 14.85269 0.17131
z -2.13072 2.09089 -0.03983
μ [Debye] 2.38962

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30109774 Eh
Final Single Point Energy -912.33052679
CPCM Dielectric -0.0227919 Eh
Nuclear Repulsion 1923.74533507 Eh
Dispersion correction -0.029429045 Eh

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