GENERAL INFO

Title: spiroxamine_CONF498_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433892
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 1.419785
O1 C5 1.419793
O2 C12 1.411873
O2 C5 1.406557
N3 C16 1.450781
N3 C17 1.455528
N3 C18 1.456256
C4 C7 1.530499
C4 H22 1.100326
C4 C6 1.531977
C4 C8 1.552134
C5 C10 1.526567
C5 C9 1.518085
C6 H23 1.091043
C6 C9 1.526621
C6 H24 1.093642
C7 C10 1.525605
C7 H26 1.091204
C7 H25 1.094453
C8 C14 1.532570
C8 C15 1.530105
C8 C13 1.532429
C9 H27 1.093893
C9 H28 1.094740
C10 H30 1.093875
C10 H29 1.094547
C11 C16 1.520635
C11 H31 1.095965
C11 C12 1.527495
C12 H32 1.097148
C12 H33 1.090252
C13 H35 1.090868
C13 H34 1.092536
C13 H36 1.093398
C14 H37 1.092262
C14 H38 1.090803
C14 H39 1.093208
C15 H42 1.092721
C15 H41 1.091587
C15 H40 1.091632
C16 H43 1.094710
C16 H44 1.102140
C17 H45 1.093230
C17 H46 1.093882
C17 C19 1.529456
C18 H48 1.093633
C18 H47 1.101969
C18 C20 1.518290
C19 H50 1.094054
C19 H49 1.093936
C19 C21 1.521726
C20 H52 1.090663
C20 H53 1.090853
C20 H51 1.091407
C21 H54 1.092234
C21 H55 1.092399
C21 H56 1.091080

Solvation input

CPCM Dielectric -0.01591475Eh

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 -912.31445507 Eh
Nuclear Repulsion 1872.75232047 Eh
Electronic Energy -2785.06677554 Eh
One Electron Energy -4958.83432559 Eh
Two Electron Energy 2173.76755004 Eh
Potential Energy -1820.09777393 Eh
Kinetic Energy 907.78331885 Eh
Virial Ratio 2.00499143
Dispersion correction -0.028390353 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.02626 -0.51129 -0.48502
y -11.34930 10.80941 -0.53989
z 2.93279 -2.55419 0.37860
μ [Debye] 2.08066

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31445507 Eh
Final Single Point Energy -912.34284543
CPCM Dielectric -0.01591475 Eh
Nuclear Repulsion 1872.75232047 Eh
Dispersion correction -0.028390353 Eh

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