GENERAL INFO

Title: spiroxamine_CONF221_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433961
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 1.417342
O1 C11 1.421669
O2 C5 1.407609
O2 C12 1.409706
N3 C18 1.455004
N3 C17 1.453099
N3 C16 1.448790
C4 C7 1.531280
C4 H22 1.100335
C4 C6 1.532560
C4 C8 1.552496
C5 C10 1.527091
C5 C9 1.517870
C6 H23 1.091005
C6 C9 1.526294
C6 H24 1.094264
C7 H26 1.091335
C7 C10 1.525953
C7 H25 1.093383
C8 C15 1.532202
C8 C13 1.530363
C8 C14 1.531865
C9 H28 1.094491
C9 H27 1.093535
C10 H29 1.094717
C10 H30 1.094258
C11 H31 1.096381
C11 C12 1.529335
C11 C16 1.524947
C12 H32 1.098385
C12 H33 1.090423
C13 H36 1.091641
C13 H34 1.092735
C13 H35 1.091537
C14 H38 1.090925
C14 H39 1.092570
C14 H37 1.093313
C15 H40 1.093196
C15 H42 1.092497
C15 H41 1.090802
C16 H44 1.093133
C16 H43 1.094732
C17 C19 1.522547
C17 H45 1.103536
C17 H46 1.094656
C18 C20 1.518485
C18 H48 1.099978
C18 H47 1.093566
C19 H49 1.093159
C19 C21 1.521544
C19 H50 1.093663
C20 H51 1.089605
C20 H53 1.090823
C20 H52 1.091026
C21 H56 1.091686
C21 H55 1.090672
C21 H54 1.091938

Solvation input

CPCM Dielectric -0.01635816Eh

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 -912.31391076 Eh
Nuclear Repulsion 1929.18110870 Eh
Electronic Energy -2841.49501946 Eh
One Electron Energy -5071.72296913 Eh
Two Electron Energy 2230.22794967 Eh
Potential Energy -1820.10238273 Eh
Kinetic Energy 907.78847197 Eh
Virial Ratio 2.00498512
Dispersion correction -0.030461193 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.51664 -3.72699 -0.21036
y -12.91065 12.93014 0.01949
z -1.43839 1.65535 0.21696
μ [Debye] 0.76972

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31391076 Eh
Final Single Point Energy -912.34437195
CPCM Dielectric -0.01635816 Eh
Nuclear Repulsion 1929.1811087 Eh
Dispersion correction -0.030461193 Eh

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