GENERAL INFO

Title: spiroxamine_CONF773_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433856
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 1.422869
O1 C5 1.418663
O2 C12 1.412996
O2 C5 1.405472
N3 C17 1.455253
N3 C18 1.459582
N3 C16 1.457595
C4 H22 1.100441
C4 C7 1.531599
C4 C6 1.531958
C4 C8 1.552008
C5 C10 1.527780
C5 C9 1.517587
C6 H23 1.091186
C6 C9 1.527030
C6 H24 1.094457
C7 H26 1.091507
C7 C10 1.524968
C7 H25 1.094151
C8 C14 1.532301
C8 C15 1.529828
C8 C13 1.531905
C9 H27 1.093484
C9 H28 1.094371
C10 H30 1.094226
C10 H29 1.094743
C11 C12 1.530145
C11 H31 1.093533
C11 C16 1.525349
C12 H32 1.095718
C12 H33 1.089992
C13 H35 1.090904
C13 H34 1.092583
C13 H36 1.093290
C14 H38 1.092474
C14 H39 1.090968
C14 H37 1.093150
C15 H41 1.092759
C15 H40 1.092005
C15 H42 1.091387
C16 H43 1.092356
C16 H44 1.100307
C17 H46 1.093866
C17 H45 1.104458
C17 C19 1.521440
C18 H47 1.092181
C18 H48 1.102182
C18 C20 1.518001
C19 H49 1.092671
C19 C21 1.522049
C19 H50 1.093639
C20 H51 1.091281
C20 H53 1.091336
C20 H52 1.090796
C21 H54 1.091920
C21 H55 1.090626
C21 H56 1.091777

Solvation input

CPCM Dielectric -0.01605956Eh

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 -912.31331404 Eh
Nuclear Repulsion 1891.63137591 Eh
Electronic Energy -2803.94468995 Eh
One Electron Energy -4996.60385010 Eh
Two Electron Energy 2192.65916016 Eh
Potential Energy -1820.10026753 Eh
Kinetic Energy 907.78695349 Eh
Virial Ratio 2.00498615
Dispersion correction -0.028981860 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.77819 -3.23388 -0.45568
y -9.19845 8.65894 -0.53951
z 5.24132 -4.58110 0.66022
μ [Debye] 2.45728

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31331404 Eh
Final Single Point Energy -912.3422959
CPCM Dielectric -0.01605956 Eh
Nuclear Repulsion 1891.63137591 Eh
Dispersion correction -0.028981860 Eh

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