GENERAL INFO

Title: spiroxamine_CONF763_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433857
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 1.413166
O1 C5 1.416883
O2 C12 1.413637
O2 C5 1.412027
N3 C16 1.447429
N3 C18 1.455594
N3 C17 1.459057
C4 C7 1.532445
C4 H22 1.100273
C4 C6 1.533119
C4 C8 1.552943
C5 C10 1.520792
C5 C9 1.521666
C6 H23 1.091186
C6 C9 1.526715
C6 H24 1.093981
C7 H26 1.091491
C7 C10 1.524860
C7 H25 1.093605
C8 C15 1.531806
C8 C13 1.531263
C8 C14 1.532067
C9 H28 1.094522
C9 H27 1.094127
C10 H30 1.093361
C10 H29 1.094638
C11 C12 1.521449
C11 H31 1.092897
C11 C16 1.525716
C12 H32 1.091767
C12 H33 1.096406
C13 H35 1.091462
C13 H36 1.091667
C13 H34 1.092804
C14 H38 1.090856
C14 H39 1.092534
C14 H37 1.093306
C15 H41 1.093217
C15 H40 1.092497
C15 H42 1.090939
C16 H44 1.093853
C16 H43 1.105020
C17 H45 1.093454
C17 C19 1.527905
C17 H46 1.100295
C18 H48 1.102757
C18 C20 1.518228
C18 H47 1.092487
C19 H50 1.094252
C19 C21 1.520669
C19 H49 1.091151
C20 H52 1.090930
C20 H53 1.091506
C20 H51 1.090861
C21 H55 1.092208
C21 H54 1.091295
C21 H56 1.089993

Solvation input

CPCM Dielectric -0.01703683Eh

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 -912.31114425 Eh
Nuclear Repulsion 1979.40444836 Eh
Electronic Energy -2891.71559262 Eh
One Electron Energy -5172.99455106 Eh
Two Electron Energy 2281.27895844 Eh
Potential Energy -1820.10725694 Eh
Kinetic Energy 907.79611268 Eh
Virial Ratio 2.00497362
Dispersion correction -0.032305753 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.32260 -5.06563 -0.74302
y -17.73492 17.93936 0.20444
z 1.07270 -1.30532 -0.23262
μ [Debye] 2.04609

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31114425 Eh
Final Single Point Energy -912.34345001
CPCM Dielectric -0.01703683 Eh
Nuclear Repulsion 1979.40444836 Eh
Dispersion correction -0.032305753 Eh

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