GENERAL INFO

Title: spiroxamine_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433954
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 1.422343
O1 C11 1.419838
O2 C5 1.408379
O2 C12 1.412838
N3 C16 1.450295
N3 C18 1.456016
N3 C17 1.456411
C4 H22 1.100442
C4 C6 1.531872
C4 C8 1.551747
C4 C7 1.532183
C5 C10 1.520083
C5 C9 1.525146
C6 H23 1.090944
C6 H24 1.094212
C6 C9 1.526054
C7 C10 1.525287
C7 H26 1.091042
C7 H25 1.094046
C8 C13 1.529744
C8 C15 1.532368
C8 C14 1.532740
C9 H27 1.094066
C9 H28 1.094669
C10 H29 1.094456
C10 H30 1.093862
C11 C12 1.519696
C11 H31 1.093983
C11 C16 1.526540
C12 H32 1.090230
C12 H33 1.096451
C13 H34 1.092816
C13 H36 1.091743
C13 H35 1.091584
C14 H38 1.090792
C14 H39 1.092378
C14 H37 1.093082
C15 H40 1.092588
C15 H42 1.090955
C15 H41 1.093211
C16 H43 1.093246
C16 H44 1.101435
C17 C19 1.523932
C17 H45 1.092875
C17 H46 1.101446
C18 H47 1.091869
C18 H48 1.101517
C18 C20 1.518643
C19 H49 1.094208
C19 H50 1.093330
C19 C21 1.520572
C20 H51 1.090670
C20 H52 1.090721
C20 H53 1.091279
C21 H55 1.090339
C21 H56 1.090654
C21 H54 1.092350

Solvation input

CPCM Dielectric -0.01460050Eh

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 -912.31550618 Eh
Nuclear Repulsion 1883.30768750 Eh
Electronic Energy -2795.62319368 Eh
One Electron Energy -4980.15164274 Eh
Two Electron Energy 2184.52844906 Eh
Potential Energy -1820.11061081 Eh
Kinetic Energy 907.79510463 Eh
Virial Ratio 2.00497954
Dispersion correction -0.029109565 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.41376 -1.75070 -0.33694
y -4.38410 4.16727 -0.21683
z -1.66447 1.39022 -0.27424
μ [Debye] 1.23415

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31550618 Eh
Final Single Point Energy -912.34461574
CPCM Dielectric -0.0146005 Eh
Nuclear Repulsion 1883.3076875 Eh
Dispersion correction -0.029109565 Eh

Report data Creative Commons License
This HTML file Creative Commons License