GENERAL INFO

Title: spiroxamine_CONF479_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433752
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 1.418186
O1 C5 1.417433
O2 C12 1.415883
O2 C5 1.415021
N3 C17 1.455797
N3 C18 1.455687
N3 C16 1.454418
C4 H22 1.100181
C4 C6 1.531245
C4 C8 1.551572
C4 C7 1.531917
C5 C10 1.521904
C5 C9 1.520735
C6 H23 1.091038
C6 C9 1.525291
C6 H24 1.093948
C7 H25 1.094319
C7 H26 1.090831
C7 C10 1.526764
C8 C14 1.531972
C8 C13 1.529984
C8 C15 1.531824
C9 H27 1.093763
C9 H28 1.094330
C10 H30 1.094291
C10 H29 1.094024
C11 H31 1.098976
C11 C16 1.519284
C11 C12 1.516603
C12 H33 1.090274
C12 H32 1.094471
C13 H36 1.091205
C13 H35 1.091718
C13 H34 1.092407
C14 H37 1.092981
C14 H38 1.090733
C14 H39 1.092209
C15 H40 1.093044
C15 H42 1.092285
C15 H41 1.090722
C16 H44 1.095746
C16 H43 1.094145
C17 H46 1.094341
C17 C19 1.529014
C17 H45 1.094892
C18 H48 1.100113
C18 C20 1.517493
C18 H47 1.092947
C19 H49 1.093032
C19 H50 1.093793
C19 C21 1.521329
C20 H51 1.090309
C20 H53 1.090798
C20 H52 1.090549
C21 H56 1.091710
C21 H54 1.091779
C21 H55 1.090401

Solvation input

CPCM Dielectric -0.02072700Eh

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 -912.30185340 Eh
Nuclear Repulsion 1913.36817486 Eh
Electronic Energy -2825.67002826 Eh
One Electron Energy -5040.89549843 Eh
Two Electron Energy 2215.22547017 Eh
Potential Energy -1820.11257977 Eh
Kinetic Energy 907.81072637 Eh
Virial Ratio 2.00494721
Dispersion correction -0.029961400 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.64587 -2.57012 -0.92425
y -12.54501 12.26757 -0.27744
z -1.19804 0.84849 -0.34955
μ [Debye] 2.60877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.3018534 Eh
Final Single Point Energy -912.3318148
CPCM Dielectric -0.020727 Eh
Nuclear Repulsion 1913.36817486 Eh
Dispersion correction -0.029961400 Eh

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