GENERAL INFO

Title: spiroxamine_CONF218_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433805
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 1.425373
O1 C5 1.418089
O2 C12 1.413249
O2 C5 1.410416
N3 C18 1.458265
N3 C17 1.457180
N3 C16 1.453014
C4 C7 1.530489
C4 H22 1.100138
C4 C6 1.532389
C4 C8 1.551895
C5 C10 1.527060
C5 C9 1.517045
C6 H23 1.090753
C6 C9 1.526731
C6 H24 1.094174
C7 H26 1.091050
C7 C10 1.525040
C7 H25 1.092640
C8 C15 1.531862
C8 C13 1.530487
C8 C14 1.531289
C9 H28 1.094107
C9 H27 1.093201
C10 H30 1.093878
C10 H29 1.094392
C11 C12 1.530663
C11 C16 1.525137
C11 H31 1.095284
C12 H32 1.097431
C12 H33 1.089701
C13 H35 1.091532
C13 H36 1.092435
C13 H34 1.091419
C14 H39 1.090676
C14 H37 1.092286
C14 H38 1.093019
C15 H40 1.092948
C15 H42 1.092267
C15 H41 1.090637
C16 H43 1.093696
C16 H44 1.092816
C17 H45 1.102727
C17 H46 1.094093
C17 C19 1.521401
C18 H48 1.099064
C18 H47 1.092829
C18 C20 1.517482
C19 C21 1.521927
C19 H49 1.092813
C19 H50 1.093222
C20 H52 1.089093
C20 H51 1.090692
C20 H53 1.090640
C21 H56 1.091543
C21 H54 1.090260
C21 H55 1.091406

Solvation input

CPCM Dielectric -0.02059762Eh

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 -912.30366858 Eh
Nuclear Repulsion 1932.25782976 Eh
Electronic Energy -2844.56149834 Eh
One Electron Energy -5077.94037995 Eh
Two Electron Energy 2233.37888162 Eh
Potential Energy -1820.10346907 Eh
Kinetic Energy 907.79980049 Eh
Virial Ratio 2.00496130
Dispersion correction -0.030668662 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.53011 -3.75018 -0.22007
y -12.77867 12.80906 0.03039
z -1.46967 1.74035 0.27068
μ [Debye] 0.89007

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30366858 Eh
Final Single Point Energy -912.33433724
CPCM Dielectric -0.02059762 Eh
Nuclear Repulsion 1932.25782976 Eh
Dispersion correction -0.030668662 Eh

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