GENERAL INFO

Title: spiroxamine_CONF372_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433921
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 C5 1.423457
O1 C11 1.420500
O2 C5 1.407172
O2 C12 1.412771
N3 C16 1.448597
N3 C17 1.454759
N3 C18 1.455770
C4 C6 1.531382
C4 H22 1.100414
C4 C8 1.551221
C4 C7 1.532240
C5 C10 1.519925
C5 C9 1.525310
C6 C9 1.526354
C6 H23 1.091074
C6 H24 1.094446
C7 C10 1.525222
C7 H26 1.091542
C7 H25 1.094333
C8 C15 1.530208
C8 C14 1.532161
C8 C13 1.532459
C9 H28 1.094654
C9 H27 1.094157
C10 H29 1.094433
C10 H30 1.093728
C11 H31 1.093575
C11 C12 1.520977
C11 C16 1.527819
C12 H33 1.096536
C12 H32 1.089982
C13 H35 1.091039
C13 H34 1.092535
C13 H36 1.093255
C14 H38 1.092503
C14 H39 1.090887
C14 H37 1.093070
C15 H42 1.092765
C15 H41 1.091838
C15 H40 1.091466
C16 H44 1.102354
C16 H43 1.094076
C17 H45 1.100869
C17 H46 1.093487
C17 C19 1.525285
C18 H47 1.091968
C18 H48 1.093942
C18 C20 1.526592
C19 H50 1.093683
C19 H49 1.093750
C19 C21 1.520111
C20 H51 1.091268
C20 H53 1.091367
C20 H52 1.091381
C21 H56 1.092495
C21 H54 1.091153
C21 H55 1.090289

Solvation input

CPCM Dielectric -0.01510774Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.31268126 Eh
Nuclear Repulsion 1877.55273360 Eh
Electronic Energy -2789.86541485 Eh
One Electron Energy -4968.69787317 Eh
Two Electron Energy 2178.83245832 Eh
Potential Energy -1820.09434288 Eh
Kinetic Energy 907.78166162 Eh
Virial Ratio 2.00499131
Dispersion correction -0.028759111 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.17868 -2.61814 -0.43946
y -6.42647 6.31622 -0.11025
z -2.37115 1.90248 -0.46867
μ [Debye] 1.65692

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31268126 Eh
Final Single Point Energy -912.34144037
CPCM Dielectric -0.01510774 Eh
Nuclear Repulsion 1877.5527336 Eh
Dispersion correction -0.028759111 Eh

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