GENERAL INFO

Title: spiroxamine_CONF120_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433981
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 1.420442
O1 C5 1.417720
O2 C12 1.412610
O2 C5 1.405551
N3 C17 1.453557
N3 C16 1.451956
N3 C18 1.453701
C4 H22 1.100402
C4 C6 1.532246
C4 C8 1.552207
C4 C7 1.531741
C5 C10 1.526911
C5 C9 1.517672
C6 H23 1.091061
C6 C9 1.525817
C6 H24 1.094311
C7 H25 1.094236
C7 H26 1.091302
C7 C10 1.525292
C8 C14 1.532084
C8 C13 1.530059
C8 C15 1.531716
C9 H27 1.093518
C9 H28 1.094368
C10 H30 1.094002
C10 H29 1.094706
C11 H31 1.095453
C11 C12 1.530360
C11 C16 1.521518
C12 H32 1.097112
C12 H33 1.090217
C13 H36 1.091623
C13 H35 1.091529
C13 H34 1.092756
C14 H37 1.093374
C14 H38 1.091036
C14 H39 1.092527
C15 H41 1.093176
C15 H40 1.092554
C15 H42 1.090896
C16 H44 1.100587
C16 H43 1.093724
C17 H46 1.101833
C17 H45 1.093346
C17 C19 1.523288
C18 C20 1.525776
C18 H48 1.092892
C18 H47 1.093226
C19 H50 1.093458
C19 C21 1.520458
C19 H49 1.093545
C20 H52 1.091918
C20 H53 1.091431
C20 H51 1.090953
C21 H56 1.091041
C21 H55 1.090164
C21 H54 1.092427

Solvation input

CPCM Dielectric -0.01557538Eh

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 -912.31404593 Eh
Nuclear Repulsion 1883.11945603 Eh
Electronic Energy -2795.43350195 Eh
One Electron Energy -4979.64290443 Eh
Two Electron Energy 2184.20940247 Eh
Potential Energy -1820.10970691 Eh
Kinetic Energy 907.79566099 Eh
Virial Ratio 2.00497731
Dispersion correction -0.029150550 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.74068 -1.25206 -0.51137
y -11.09012 10.31119 -0.77893
z 0.66355 -0.39057 0.27298
μ [Debye] 2.46796

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31404593 Eh
Final Single Point Energy -912.34319648
CPCM Dielectric -0.01557538 Eh
Nuclear Repulsion 1883.11945603 Eh
Dispersion correction -0.029150550 Eh

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