GENERAL INFO

Title: spiroxamine_CONF155_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433976
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 1.420200
O1 C5 1.421148
O2 C12 1.413456
O2 C5 1.409221
N3 C18 1.453473
N3 C17 1.451736
N3 C16 1.453406
C4 H22 1.100537
C4 C6 1.532327
C4 C8 1.552248
C4 C7 1.532176
C5 C10 1.519895
C5 C9 1.525416
C6 H23 1.091597
C6 C9 1.526520
C6 H24 1.094160
C7 H26 1.090920
C7 H25 1.094690
C7 C10 1.526324
C8 C15 1.531998
C8 C13 1.532266
C8 C14 1.529760
C9 H27 1.094175
C9 H28 1.094548
C10 H30 1.093830
C10 H29 1.094653
C11 H31 1.093062
C11 C12 1.519632
C11 C16 1.528113
C12 H32 1.090532
C12 H33 1.096847
C13 H35 1.091030
C13 H36 1.092592
C13 H34 1.093302
C14 H39 1.092881
C14 H37 1.091511
C14 H38 1.092150
C15 H41 1.091069
C15 H42 1.093052
C15 H40 1.092613
C16 H44 1.097496
C16 H43 1.095132
C17 H46 1.094641
C17 H45 1.102664
C17 C19 1.522148
C18 H47 1.093226
C18 H48 1.094071
C18 C20 1.525795
C19 H50 1.093504
C19 H49 1.093871
C19 C21 1.521960
C20 H53 1.091589
C20 H52 1.092063
C20 H51 1.091057
C21 H54 1.090705
C21 H55 1.091964
C21 H56 1.091938

Solvation input

CPCM Dielectric -0.01486253Eh

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 -912.31454070 Eh
Nuclear Repulsion 1874.91301209 Eh
Electronic Energy -2787.22755279 Eh
One Electron Energy -4963.38451649 Eh
Two Electron Energy 2176.15696370 Eh
Potential Energy -1820.09547961 Eh
Kinetic Energy 907.78093891 Eh
Virial Ratio 2.00499416
Dispersion correction -0.028316757 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.43991 -2.84458 -0.40467
y -10.96939 10.76865 -0.20075
z 1.89513 -1.87347 0.02165
μ [Debye] 1.14952

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.3145407 Eh
Final Single Point Energy -912.34285746
CPCM Dielectric -0.01486253 Eh
Nuclear Repulsion 1874.91301209 Eh
Dispersion correction -0.028316757 Eh

Report data Creative Commons License
This HTML file Creative Commons License