GENERAL INFO

Title: spiroxamine_CONF364_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433924
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 1.419451
O1 C5 1.419782
O2 C12 1.412843
O2 C5 1.406251
N3 C16 1.451501
N3 C17 1.457206
N3 C18 1.456349
C4 H22 1.100484
C4 C6 1.532236
C4 C8 1.551189
C4 C7 1.531873
C5 C10 1.527931
C5 C9 1.517949
C6 H23 1.090953
C6 C9 1.527295
C6 H24 1.094381
C7 H26 1.091251
C7 H25 1.094313
C7 C10 1.525803
C8 C14 1.532186
C8 C15 1.532387
C8 C13 1.529392
C9 H27 1.093531
C9 H28 1.094444
C10 H30 1.094341
C10 H29 1.094696
C11 C12 1.528164
C11 H31 1.096296
C11 C16 1.519823
C12 H32 1.097093
C12 H33 1.089781
C13 H35 1.092832
C13 H34 1.091864
C13 H36 1.091593
C14 H38 1.093180
C14 H39 1.090938
C14 H37 1.092503
C15 H41 1.090824
C15 H42 1.092562
C15 H40 1.093214
C16 H43 1.092459
C16 H44 1.101557
C17 H45 1.092659
C17 H46 1.102734
C17 C19 1.522707
C18 H48 1.102185
C18 H47 1.091640
C18 C20 1.518373
C19 C21 1.520398
C19 H49 1.093449
C19 H50 1.093618
C20 H53 1.091190
C20 H52 1.091057
C20 H51 1.090756
C21 H54 1.092098
C21 H55 1.090736
C21 H56 1.091880

Solvation input

CPCM Dielectric -0.01582143Eh

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 -912.31573326 Eh
Nuclear Repulsion 1872.97751860 Eh
Electronic Energy -2785.29325186 Eh
One Electron Energy -4959.31158795 Eh
Two Electron Energy 2174.01833609 Eh
Potential Energy -1820.10758117 Eh
Kinetic Energy 907.79184792 Eh
Virial Ratio 2.00498339
Dispersion correction -0.028390912 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.00996 -1.48724 -0.47728
y -9.54608 8.89015 -0.65593
z 2.63992 -2.27845 0.36147
μ [Debye] 2.25735

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31573326 Eh
Final Single Point Energy -912.34412417
CPCM Dielectric -0.01582143 Eh
Nuclear Repulsion 1872.9775186 Eh
Dispersion correction -0.028390912 Eh

Report data Creative Commons License
This HTML file Creative Commons License