GENERAL INFO

Title: spiroxamine_CONF702_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433865
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 1.418166
O1 C5 1.409965
O2 C12 1.413633
O2 C5 1.418080
N3 C17 1.456223
N3 C16 1.450494
N3 C18 1.457151
C4 C7 1.532406
C4 H22 1.100396
C4 C6 1.531655
C4 C8 1.551803
C5 C10 1.518741
C5 C9 1.523699
C6 H23 1.091733
C6 C9 1.524589
C6 H24 1.094140
C7 H26 1.091466
C7 C10 1.527562
C7 H25 1.094713
C8 C15 1.530070
C8 C14 1.531352
C8 C13 1.531504
C9 H27 1.094653
C9 H28 1.094935
C10 H29 1.094308
C10 H30 1.094021
C11 H31 1.098897
C11 C12 1.522069
C11 C16 1.521799
C12 H32 1.098152
C12 H33 1.091569
C13 H36 1.092578
C13 H34 1.091051
C13 H35 1.093246
C14 H37 1.091083
C14 H39 1.092788
C14 H38 1.093456
C15 H42 1.092085
C15 H41 1.092841
C15 H40 1.091510
C16 H43 1.102539
C16 H44 1.092024
C17 H46 1.091380
C17 C19 1.522247
C17 H45 1.103173
C18 H48 1.091767
C18 C20 1.518265
C18 H47 1.102591
C19 H50 1.093640
C19 C21 1.519932
C19 H49 1.093782
C20 H52 1.091478
C20 H53 1.091282
C20 H51 1.091229
C21 H54 1.092308
C21 H55 1.092001
C21 H56 1.090776

Solvation input

CPCM Dielectric -0.01562829Eh

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 -912.31490071 Eh
Nuclear Repulsion 1859.38638388 Eh
Electronic Energy -2771.70128459 Eh
One Electron Energy -4932.11972222 Eh
Two Electron Energy 2160.41843763 Eh
Potential Energy -1820.10305787 Eh
Kinetic Energy 907.78815716 Eh
Virial Ratio 2.00498656
Dispersion correction -0.027564526 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.43652 -0.96183 -0.52531
y -8.09378 7.72893 -0.36485
z -2.68514 2.80429 0.11915
μ [Debye] 1.65365

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31490071 Eh
Final Single Point Energy -912.34246524
CPCM Dielectric -0.01562829 Eh
Nuclear Repulsion 1859.38638388 Eh
Dispersion correction -0.027564526 Eh

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