GENERAL INFO

Title: spiroxamine_CONF860_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433838
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 1.412257
O1 C11 1.415773
O2 C5 1.418155
O2 C12 1.412507
N3 C16 1.454252
N3 C17 1.453836
N3 C18 1.454444
C4 C7 1.532518
C4 C6 1.532426
C4 H22 1.100604
C4 C8 1.552147
C5 C10 1.520559
C5 C9 1.522599
C6 H23 1.091344
C6 C9 1.526510
C6 H24 1.094253
C7 H26 1.091180
C7 C10 1.526264
C7 H25 1.094363
C8 C13 1.530214
C8 C14 1.532212
C8 C15 1.532274
C9 H28 1.094672
C9 H27 1.094246
C10 H30 1.094263
C10 H29 1.094457
C11 H31 1.099877
C11 C12 1.517708
C11 C16 1.513578
C12 H32 1.098437
C12 H33 1.091095
C13 H36 1.091646
C13 H35 1.092808
C13 H34 1.091779
C14 H39 1.093252
C14 H37 1.090889
C14 H38 1.092548
C15 H42 1.090786
C15 H40 1.092484
C15 H41 1.093074
C16 H44 1.092782
C16 H43 1.099741
C17 H45 1.103936
C17 H46 1.093727
C17 C19 1.522616
C18 H48 1.091230
C18 C20 1.519845
C18 H47 1.102286
C19 H50 1.093361
C19 H49 1.093378
C19 C21 1.521097
C20 H51 1.090652
C20 H53 1.090904
C20 H52 1.090332
C21 H54 1.090578
C21 H55 1.092180
C21 H56 1.091994

Solvation input

CPCM Dielectric -0.01817896Eh

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 -912.31591708 Eh
Nuclear Repulsion 1906.23379949 Eh
Electronic Energy -2818.54971657 Eh
One Electron Energy -5026.45391260 Eh
Two Electron Energy 2207.90419603 Eh
Potential Energy -1820.10511923 Eh
Kinetic Energy 907.78920215 Eh
Virial Ratio 2.00498653
Dispersion correction -0.028478933 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.20360 -3.02135 -0.81774
y -16.09742 16.07458 -0.02284
z -1.08021 1.20629 0.12608
μ [Debye] 2.10389

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31591708 Eh
Final Single Point Energy -912.34439601
CPCM Dielectric -0.01817896 Eh
Nuclear Repulsion 1906.23379949 Eh
Dispersion correction -0.028478933 Eh

Report data Creative Commons License
This HTML file Creative Commons License