GENERAL INFO

Title: spiroxamine_CONF579_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433881
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 1.421591
O1 C11 1.421329
O2 C5 1.408346
O2 C12 1.413190
N3 C16 1.456420
N3 C17 1.458675
N3 C18 1.456412
C4 H22 1.100232
C4 C6 1.531816
C4 C7 1.532445
C4 C8 1.551912
C5 C10 1.519525
C5 C9 1.524332
C6 H23 1.091221
C6 H24 1.094182
C6 C9 1.525777
C7 C10 1.526060
C7 H26 1.091320
C7 H25 1.094152
C8 C15 1.530056
C8 C14 1.531503
C8 C13 1.532704
C9 H27 1.094064
C9 H28 1.094533
C10 H29 1.094510
C10 H30 1.093869
C11 H31 1.091639
C11 C12 1.518966
C11 C16 1.528285
C12 H32 1.089010
C12 H33 1.096742
C13 H35 1.090823
C13 H34 1.092442
C13 H36 1.093280
C14 H37 1.092532
C14 H38 1.090912
C14 H39 1.093294
C15 H42 1.092799
C15 H41 1.091541
C15 H40 1.091590
C16 H43 1.094011
C16 H44 1.099866
C17 C19 1.522363
C17 H46 1.102055
C17 H45 1.093505
C18 H47 1.103522
C18 H48 1.092578
C18 C20 1.517402
C19 H49 1.094316
C19 C21 1.520944
C19 H50 1.093672
C20 H52 1.090547
C20 H53 1.091099
C20 H51 1.091119
C21 H54 1.090129
C21 H55 1.091109
C21 H56 1.092224

Solvation input

CPCM Dielectric -0.01463324Eh

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 -912.31407553 Eh
Nuclear Repulsion 1896.20226787 Eh
Electronic Energy -2808.51634340 Eh
One Electron Energy -5005.94892817 Eh
Two Electron Energy 2197.43258477 Eh
Potential Energy -1820.10966067 Eh
Kinetic Energy 907.79558514 Eh
Virial Ratio 2.00497743
Dispersion correction -0.029176863 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.35693 -3.70918 -0.35226
y -4.94897 4.70274 -0.24623
z -3.03851 2.90831 -0.13020
μ [Debye] 1.14146

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31407553 Eh
Final Single Point Energy -912.34325239
CPCM Dielectric -0.01463324 Eh
Nuclear Repulsion 1896.20226787 Eh
Dispersion correction -0.029176863 Eh

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