GENERAL INFO

Title: spiroxamine_CONF190_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433969
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 1.421271
O1 C5 1.417695
O2 C12 1.408446
O2 C5 1.406614
N3 C16 1.448540
N3 C18 1.456313
N3 C17 1.454861
C4 C7 1.531874
C4 H22 1.100312
C4 C6 1.532387
C4 C8 1.552440
C5 C10 1.526922
C5 C9 1.517259
C6 H23 1.091129
C6 C9 1.525873
C6 H24 1.094361
C7 H26 1.091475
C7 C10 1.526191
C7 H25 1.093596
C8 C14 1.532214
C8 C15 1.530389
C8 C13 1.532088
C9 H28 1.094480
C9 H27 1.093508
C10 H30 1.094262
C10 H29 1.094696
C11 H31 1.096336
C11 C12 1.530617
C11 C16 1.518776
C12 H33 1.090544
C12 H32 1.098359
C13 H35 1.090960
C13 H34 1.092483
C13 H36 1.093269
C14 H37 1.093217
C14 H38 1.092524
C14 H39 1.090922
C15 H40 1.091804
C15 H41 1.092768
C15 H42 1.091420
C16 H44 1.103473
C16 H43 1.095471
C17 C19 1.522698
C17 H45 1.102507
C17 H46 1.094724
C18 H48 1.090044
C18 H47 1.092570
C18 C20 1.526283
C19 H49 1.093464
C19 H50 1.093503
C19 C21 1.520592
C20 H52 1.091450
C20 H51 1.090836
C20 H53 1.091498
C21 H56 1.090354
C21 H55 1.091054
C21 H54 1.092327

Solvation input

CPCM Dielectric -0.01570809Eh

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 -912.31396358 Eh
Nuclear Repulsion 1923.34125698 Eh
Electronic Energy -2835.65522055 Eh
One Electron Energy -5060.18980806 Eh
Two Electron Energy 2224.53458750 Eh
Potential Energy -1820.10092812 Eh
Kinetic Energy 907.78696455 Eh
Virial Ratio 2.00498685
Dispersion correction -0.030441223 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.94740 -3.13365 -0.18625
y -17.30096 16.97992 -0.32105
z 0.67996 0.09563 0.77559
μ [Debye] 2.18550

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31396358 Eh
Final Single Point Energy -912.3444048
CPCM Dielectric -0.01570809 Eh
Nuclear Repulsion 1923.34125698 Eh
Dispersion correction -0.030441223 Eh

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