GENERAL INFO

Title: spiroxamine_CONF859_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433839
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 C5 1.418556
O1 C11 1.418787
O2 C5 1.412445
O2 C12 1.410164
N3 C17 1.454122
N3 C16 1.450517
N3 C18 1.453543
C4 C7 1.532302
C4 C6 1.531772
C4 H22 1.100434
C4 C8 1.551837
C5 C9 1.520242
C5 C10 1.524253
C6 H23 1.091001
C6 C9 1.526400
C6 H24 1.094549
C7 H26 1.091460
C7 C10 1.525744
C7 H25 1.094100
C8 C15 1.529943
C8 C13 1.531853
C8 C14 1.531910
C9 H28 1.094693
C9 H27 1.093781
C10 H30 1.094294
C10 H29 1.094428
C11 C12 1.518104
C11 H31 1.098666
C11 C16 1.515179
C12 H32 1.098930
C12 H33 1.090600
C13 H36 1.093298
C13 H35 1.090838
C13 H34 1.092531
C14 H39 1.091032
C14 H38 1.092581
C14 H37 1.093188
C15 H42 1.091345
C15 H41 1.092736
C15 H40 1.091921
C16 H44 1.093834
C16 H43 1.102034
C17 H46 1.093076
C17 H45 1.101328
C17 C19 1.522810
C18 H47 1.092852
C18 H48 1.093989
C18 C20 1.526646
C19 H50 1.093382
C19 H49 1.093585
C19 C21 1.520834
C20 H52 1.091092
C20 H53 1.091365
C20 H51 1.091449
C21 H55 1.090744
C21 H56 1.092273
C21 H54 1.092048

Solvation input

CPCM Dielectric -0.01877112Eh

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 -912.31504007 Eh
Nuclear Repulsion 1882.43113056 Eh
Electronic Energy -2794.74617063 Eh
One Electron Energy -4978.74492290 Eh
Two Electron Energy 2183.99875226 Eh
Potential Energy -1820.10605637 Eh
Kinetic Energy 907.79101630 Eh
Virial Ratio 2.00498355
Dispersion correction -0.027647780 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.05612 -0.83397 -0.77785
y -14.04329 14.17255 0.12926
z 1.82313 -1.43133 0.39179
μ [Debye] 2.23803

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31504007 Eh
Final Single Point Energy -912.34268785
CPCM Dielectric -0.01877112 Eh
Nuclear Repulsion 1882.43113056 Eh
Dispersion correction -0.027647780 Eh

Report data Creative Commons License
This HTML file Creative Commons License