GENERAL INFO

Title: spiroxamine_CONF338_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433929
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 1.417414
O1 C5 1.407369
O2 C12 1.412623
O2 C5 1.410390
N3 C18 1.450824
N3 C17 1.457106
N3 C16 1.443707
C4 C7 1.531589
C4 H22 1.100473
C4 C6 1.532389
C4 C8 1.552147
C5 C10 1.517175
C5 C9 1.526604
C6 H23 1.091235
C6 C9 1.526582
C6 H24 1.094485
C7 H26 1.091201
C7 C10 1.525473
C7 H25 1.094128
C8 C15 1.530122
C8 C14 1.531668
C8 C13 1.532015
C9 H27 1.094815
C9 H28 1.094607
C10 H29 1.094120
C10 H30 1.093497
C11 C12 1.537944
C11 H31 1.097899
C11 C16 1.526737
C12 H33 1.094168
C12 H32 1.094465
C13 H34 1.090863
C13 H36 1.092581
C13 H35 1.093262
C14 H37 1.093245
C14 H39 1.090910
C14 H38 1.092574
C15 H41 1.091554
C15 H42 1.091710
C15 H40 1.092734
C16 H44 1.096356
C16 H43 1.093808
C17 H46 1.096862
C17 C19 1.526515
C17 H45 1.095479
C18 H48 1.092618
C18 C20 1.519035
C18 H47 1.101367
C19 C21 1.520332
C19 H50 1.094369
C19 H49 1.092980
C20 H51 1.091081
C20 H53 1.091383
C20 H52 1.090985
C21 H54 1.092390
C21 H55 1.090863
C21 H56 1.091293

Solvation input

CPCM Dielectric -0.01565153Eh

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 -912.31239963 Eh
Nuclear Repulsion 1900.77159562 Eh
Electronic Energy -2813.08399526 Eh
One Electron Energy -5015.01575217 Eh
Two Electron Energy 2201.93175691 Eh
Potential Energy -1820.10795731 Eh
Kinetic Energy 907.79555767 Eh
Virial Ratio 2.00497562
Dispersion correction -0.029127889 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.63881 -1.70395 -0.06514
y -14.35073 14.34876 -0.00197
z -3.24018 2.41694 -0.82324
μ [Debye] 2.09905

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31239963 Eh
Final Single Point Energy -912.34152752
CPCM Dielectric -0.01565153 Eh
Nuclear Repulsion 1900.77159562 Eh
Dispersion correction -0.029127889 Eh

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