GENERAL INFO

Title: spiroxamine_CONF291_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433786
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 1.418791
O1 C11 1.425892
O2 C5 1.410727
O2 C12 1.413651
N3 C17 1.458775
N3 C18 1.458075
N3 C16 1.454862
C4 C7 1.531333
C4 H22 1.100150
C4 C6 1.532458
C4 C8 1.551770
C5 C10 1.526779
C5 C9 1.516327
C6 H23 1.090829
C6 C9 1.527183
C6 H24 1.093947
C7 H26 1.091086
C7 C10 1.524904
C7 H25 1.093035
C8 C15 1.531708
C8 C13 1.530210
C8 C14 1.531616
C9 H28 1.094011
C9 H27 1.093171
C10 H29 1.094413
C10 H30 1.093736
C11 H31 1.095338
C11 C16 1.526935
C11 C12 1.527638
C12 H32 1.097569
C12 H33 1.089683
C13 H36 1.091418
C13 H34 1.092447
C13 H35 1.091588
C14 H37 1.090723
C14 H38 1.092285
C14 H39 1.093013
C15 H41 1.092915
C15 H40 1.092252
C15 H42 1.090536
C16 H43 1.092377
C16 H44 1.093390
C17 H45 1.101904
C17 H46 1.093228
C17 C19 1.521611
C18 C20 1.517701
C18 H47 1.092653
C18 H48 1.100432
C19 H50 1.092708
C19 H49 1.092183
C19 C21 1.521533
C20 H53 1.088840
C20 H51 1.090592
C20 H52 1.090684
C21 H56 1.090183
C21 H55 1.091373
C21 H54 1.091612

Solvation input

CPCM Dielectric -0.02084844Eh

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 -912.30337048 Eh
Nuclear Repulsion 1922.70297006 Eh
Electronic Energy -2835.00634053 Eh
One Electron Energy -5058.88356314 Eh
Two Electron Energy 2223.87722261 Eh
Potential Energy -1820.10203084 Eh
Kinetic Energy 907.79866037 Eh
Virial Ratio 2.00496223
Dispersion correction -0.030277335 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.29667 -3.55357 -0.25690
y -12.00169 12.06491 0.06322
z -1.78645 2.05772 0.27127
μ [Debye] 0.96315

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30337048 Eh
Final Single Point Energy -912.33364781
CPCM Dielectric -0.02084844 Eh
Nuclear Repulsion 1922.70297006 Eh
Dispersion correction -0.030277335 Eh

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