GENERAL INFO

Title: spiroxamine_CONF187_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433970
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 1.419637
O1 C5 1.418776
O2 C12 1.411645
O2 C5 1.409271
N3 C17 1.452091
N3 C18 1.454455
N3 C16 1.446932
C4 C7 1.532552
C4 H22 1.100331
C4 C6 1.532786
C4 C8 1.552477
C5 C10 1.521559
C5 C9 1.523625
C6 H23 1.091138
C6 C9 1.527510
C6 H24 1.094271
C7 C10 1.525430
C7 H25 1.094174
C7 H26 1.091523
C8 C13 1.531893
C8 C15 1.531842
C8 C14 1.530469
C9 H28 1.094691
C9 H27 1.094233
C10 H30 1.093920
C10 H29 1.094770
C11 H31 1.093772
C11 C12 1.523921
C11 C16 1.531010
C12 H32 1.091857
C12 H33 1.096439
C13 H36 1.093155
C13 H35 1.092543
C13 H34 1.090895
C14 H39 1.092752
C14 H37 1.091823
C14 H38 1.091561
C15 H40 1.090877
C15 H42 1.092526
C15 H41 1.093238
C16 H43 1.094897
C16 H44 1.095560
C17 C19 1.525128
C17 H46 1.092592
C17 H45 1.101656
C18 H48 1.091001
C18 H47 1.099409
C18 C20 1.519471
C19 C21 1.521047
C19 H50 1.093437
C19 H49 1.093842
C20 H53 1.091389
C20 H52 1.091342
C20 H51 1.090874
C21 H55 1.092374
C21 H54 1.090880
C21 H56 1.092103

Solvation input

CPCM Dielectric -0.01594215Eh

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 -912.31223510 Eh
Nuclear Repulsion 1929.20086814 Eh
Electronic Energy -2841.51310323 Eh
One Electron Energy -5071.97931327 Eh
Two Electron Energy 2230.46621004 Eh
Potential Energy -1820.09205997 Eh
Kinetic Energy 907.77982488 Eh
Virial Ratio 2.00499285
Dispersion correction -0.029996293 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.95379 -4.09647 -0.14269
y -16.33221 16.54509 0.21289
z -2.61866 2.11853 -0.50013
μ [Debye] 1.42842

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.3122351 Eh
Final Single Point Energy -912.34223139
CPCM Dielectric -0.01594215 Eh
Nuclear Repulsion 1929.20086814 Eh
Dispersion correction -0.029996293 Eh

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