GENERAL INFO

Title: spiroxamine_CONF321_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433934
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 1.407492
O1 C11 1.417735
O2 C5 1.415074
O2 C12 1.413442
N3 C17 1.456744
N3 C18 1.456660
N3 C16 1.449133
C4 C7 1.531877
C4 H22 1.100433
C4 C6 1.531714
C4 C8 1.552142
C5 C10 1.517239
C5 C9 1.527098
C6 H23 1.091094
C6 C9 1.525665
C6 H24 1.094644
C7 H26 1.091379
C7 C10 1.526455
C7 H25 1.094153
C8 C13 1.529982
C8 C15 1.531392
C8 C14 1.531994
C9 H27 1.094304
C9 H28 1.094544
C10 H29 1.094106
C10 H30 1.093520
C11 H31 1.097410
C11 C12 1.533463
C11 C16 1.516161
C12 H32 1.095502
C12 H33 1.093330
C13 H34 1.091478
C13 H35 1.091856
C13 H36 1.092723
C14 H39 1.090888
C14 H37 1.092563
C14 H38 1.093280
C15 H40 1.090858
C15 H41 1.092614
C15 H42 1.093167
C16 H43 1.092854
C16 H44 1.102409
C17 H45 1.093536
C17 H46 1.102137
C17 C19 1.523913
C18 C20 1.525600
C18 H48 1.091002
C18 H47 1.093283
C19 H49 1.093129
C19 H50 1.093530
C19 C21 1.521339
C20 H51 1.090940
C20 H53 1.091462
C20 H52 1.091627
C21 H56 1.091968
C21 H54 1.091939
C21 H55 1.090760

Solvation input

CPCM Dielectric -0.01593246Eh

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 -912.31508836 Eh
Nuclear Repulsion 1891.15822463 Eh
Electronic Energy -2803.47331300 Eh
One Electron Energy -4995.86018698 Eh
Two Electron Energy 2192.38687398 Eh
Potential Energy -1820.10173302 Eh
Kinetic Energy 907.78664465 Eh
Virial Ratio 2.00498844
Dispersion correction -0.028501222 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.84970 -1.25289 -0.40319
y -13.36914 13.22231 -0.14682
z -2.03837 1.81048 -0.22789
μ [Debye] 1.23494

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31508836 Eh
Final Single Point Energy -912.34358958
CPCM Dielectric -0.01593246 Eh
Nuclear Repulsion 1891.15822463 Eh
Dispersion correction -0.028501222 Eh

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