GENERAL INFO

Title: spiroxamine_CONF310_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433937
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 1.417775
O1 C5 1.418562
O2 C12 1.412697
O2 C5 1.408772
N3 C17 1.452528
N3 C16 1.450789
N3 C18 1.452724
C4 H22 1.100373
C4 C6 1.532155
C4 C7 1.531988
C4 C8 1.552332
C5 C10 1.524535
C5 C9 1.519834
C6 H23 1.091280
C6 C9 1.525766
C6 H24 1.093953
C7 H25 1.094426
C7 H26 1.091025
C7 C10 1.526405
C8 C14 1.531925
C8 C13 1.529889
C8 C15 1.532078
C9 H27 1.093826
C9 H28 1.094613
C10 H30 1.094146
C10 H29 1.094709
C11 H31 1.098951
C11 C16 1.521581
C11 C12 1.520369
C12 H32 1.095552
C12 H33 1.090757
C13 H36 1.091413
C13 H35 1.091649
C13 H34 1.092742
C14 H37 1.090893
C14 H39 1.093118
C14 H38 1.092520
C15 H40 1.093026
C15 H42 1.092401
C15 H41 1.090683
C16 H44 1.094843
C16 H43 1.096236
C17 H45 1.094042
C17 C19 1.522565
C17 H46 1.102196
C18 H48 1.093624
C18 C20 1.526003
C18 H47 1.091514
C19 H50 1.093535
C19 H49 1.093826
C19 C21 1.520869
C20 H51 1.091390
C20 H53 1.091811
C20 H52 1.091145
C21 H54 1.091132
C21 H56 1.090344
C21 H55 1.092192

Solvation input

CPCM Dielectric -0.01493380Eh

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 -912.31176494 Eh
Nuclear Repulsion 1947.20314386 Eh
Electronic Energy -2859.51490880 Eh
One Electron Energy -5108.33217278 Eh
Two Electron Energy 2248.81726398 Eh
Potential Energy -1820.10680411 Eh
Kinetic Energy 907.79503917 Eh
Virial Ratio 2.00497549
Dispersion correction -0.031272404 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.26629 -4.09039 -0.82410
y -15.51702 15.17203 -0.34499
z -0.96301 0.72155 -0.24145
μ [Debye] 2.35231

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31176494 Eh
Final Single Point Energy -912.34303735
CPCM Dielectric -0.0149338 Eh
Nuclear Repulsion 1947.20314386 Eh
Dispersion correction -0.031272404 Eh

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