GENERAL INFO

Title: spiroxamine_CONF86_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433698
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 1.424435
O1 C5 1.421908
O2 C12 1.412814
O2 C5 1.410727
N3 C18 1.457655
N3 C17 1.455703
N3 C16 1.451056
C4 C7 1.532100
C4 H22 1.100265
C4 C6 1.531863
C4 C8 1.552011
C5 C10 1.525385
C5 C9 1.517828
C6 H23 1.090789
C6 C9 1.526040
C6 H24 1.094003
C7 C10 1.526068
C7 H25 1.093986
C7 H26 1.091062
C8 C15 1.531649
C8 C14 1.530247
C8 C13 1.532199
C9 H28 1.094243
C9 H27 1.093311
C10 H30 1.093992
C10 H29 1.094382
C11 C16 1.525392
C11 C12 1.522901
C11 H31 1.096830
C12 H32 1.097943
C12 H33 1.089692
C13 H35 1.092854
C13 H34 1.092205
C13 H36 1.090633
C14 H37 1.091619
C14 H39 1.091415
C14 H38 1.092384
C15 H42 1.090490
C15 H41 1.092254
C15 H40 1.092811
C16 H43 1.093745
C16 H44 1.093309
C17 C19 1.522387
C17 H45 1.094676
C17 H46 1.101673
C18 H47 1.101714
C18 H48 1.093102
C18 C20 1.518235
C19 H49 1.092522
C19 C21 1.521354
C19 H50 1.093373
C20 H53 1.090225
C20 H51 1.090341
C20 H52 1.090635
C21 H56 1.090301
C21 H55 1.091888
C21 H54 1.090505

Solvation input

CPCM Dielectric -0.02004373Eh

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 -912.30297893 Eh
Nuclear Repulsion 1944.01865207 Eh
Electronic Energy -2856.32163100 Eh
One Electron Energy -5101.61471033 Eh
Two Electron Energy 2245.29307933 Eh
Potential Energy -1820.08696315 Eh
Kinetic Energy 907.78398422 Eh
Virial Ratio 2.00497805
Dispersion correction -0.030715490 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.19134 -4.37187 -0.18053
y -13.99387 14.08750 0.09363
z -0.81856 0.94859 0.13003
μ [Debye] 0.61354

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30297893 Eh
Final Single Point Energy -912.33369442
CPCM Dielectric -0.02004373 Eh
Nuclear Repulsion 1944.01865207 Eh
Dispersion correction -0.030715490 Eh

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