GENERAL INFO

Title: spiroxamine_CONF309_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433939
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 1.417744
O1 C5 1.406912
O2 C12 1.413931
O2 C5 1.417714
N3 C17 1.454450
N3 C16 1.447152
N3 C18 1.454453
C4 H22 1.100427
C4 C6 1.531649
C4 C7 1.532004
C4 C8 1.551408
C5 C10 1.517361
C5 C9 1.526670
C6 H23 1.091298
C6 C9 1.525933
C6 H24 1.094177
C7 H25 1.094273
C7 H26 1.091062
C7 C10 1.526537
C8 C15 1.529947
C8 C14 1.531723
C8 C13 1.532082
C9 H27 1.094262
C9 H28 1.094563
C10 H30 1.093663
C10 H29 1.094107
C11 C12 1.526931
C11 H31 1.098245
C11 C16 1.522717
C12 H33 1.092598
C12 H32 1.096919
C13 H35 1.093192
C13 H36 1.092486
C13 H34 1.090862
C14 H39 1.090900
C14 H38 1.092447
C14 H37 1.093233
C15 H42 1.091685
C15 H41 1.092757
C15 H40 1.091580
C16 H43 1.094746
C16 H44 1.093882
C17 H45 1.093728
C17 C19 1.524047
C17 H46 1.102413
C18 C20 1.518797
C18 H47 1.092096
C18 H48 1.101045
C19 H49 1.093226
C19 H50 1.093205
C19 C21 1.521006
C20 H51 1.090684
C20 H53 1.091360
C20 H52 1.090112
C21 H55 1.092105
C21 H56 1.090847
C21 H54 1.091922

Solvation input

CPCM Dielectric -0.01618803Eh

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 -912.31530513 Eh
Nuclear Repulsion 1909.40485334 Eh
Electronic Energy -2821.72015847 Eh
One Electron Energy -5032.18919835 Eh
Two Electron Energy 2210.46903988 Eh
Potential Energy -1820.10930254 Eh
Kinetic Energy 907.79399741 Eh
Virial Ratio 2.00498054
Dispersion correction -0.028963351 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.71809 -3.84692 -0.12883
y -15.92615 15.70374 -0.22241
z -1.82600 1.19193 -0.63408
μ [Debye] 1.73907

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31530513 Eh
Final Single Point Energy -912.34426848
CPCM Dielectric -0.01618803 Eh
Nuclear Repulsion 1909.40485334 Eh
Dispersion correction -0.028963351 Eh

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