GENERAL INFO

Title: spiroxamine_CONF699_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433866
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 1.412687
O1 C5 1.415310
O2 C12 1.413166
O2 C5 1.413843
N3 C16 1.448122
N3 C18 1.453373
N3 C17 1.452998
C4 C7 1.532436
C4 H22 1.100528
C4 C6 1.532766
C4 C8 1.552342
C5 C10 1.522291
C5 C9 1.521742
C6 H23 1.091584
C6 C9 1.527156
C6 H24 1.094157
C7 H26 1.091501
C7 C10 1.525029
C7 H25 1.094305
C8 C14 1.531548
C8 C15 1.530156
C8 C13 1.532457
C9 H28 1.094358
C9 H27 1.094057
C10 H30 1.093144
C10 H29 1.094772
C11 C12 1.521402
C11 H31 1.093234
C11 C16 1.525280
C12 H32 1.092198
C12 H33 1.096437
C13 H36 1.090976
C13 H35 1.092703
C13 H34 1.093455
C14 H37 1.093342
C14 H38 1.092662
C14 H39 1.091089
C15 H42 1.091601
C15 H40 1.091579
C15 H41 1.092842
C16 H43 1.103505
C16 H44 1.094799
C17 H45 1.093599
C17 C19 1.528247
C17 H46 1.093303
C18 H48 1.102207
C18 C20 1.518481
C18 H47 1.093600
C19 H50 1.093945
C19 C21 1.521349
C19 H49 1.094036
C20 H52 1.091786
C20 H53 1.091302
C20 H51 1.090796
C21 H56 1.092228
C21 H55 1.090752
C21 H54 1.092202

Solvation input

CPCM Dielectric -0.01767519Eh

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 -912.31324972 Eh
Nuclear Repulsion 1931.70779371 Eh
Electronic Energy -2844.02104343 Eh
One Electron Energy -5077.39391674 Eh
Two Electron Energy 2233.37287332 Eh
Potential Energy -1820.10032395 Eh
Kinetic Energy 907.78707423 Eh
Virial Ratio 2.00498594
Dispersion correction -0.029621907 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.54172 -2.38109 -0.83937
y -16.47928 16.48705 0.00777
z 1.35622 -1.51808 -0.16186
μ [Debye] 2.17291

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31324972 Eh
Final Single Point Energy -912.34287163
CPCM Dielectric -0.01767519 Eh
Nuclear Repulsion 1931.70779371 Eh
Dispersion correction -0.029621907 Eh

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