GENERAL INFO

Title: spiroxamine_CONF112_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433985
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 1.419160
O1 C5 1.419709
O2 C12 1.412173
O2 C5 1.410160
N3 C17 1.453591
N3 C18 1.451455
N3 C16 1.447705
C4 C7 1.532603
C4 H22 1.100438
C4 C6 1.532664
C4 C8 1.552610
C5 C9 1.523367
C5 C10 1.520922
C6 C9 1.527176
C6 H23 1.091098
C6 H24 1.094207
C7 C10 1.524557
C7 H25 1.093989
C7 H26 1.091449
C8 C15 1.531621
C8 C14 1.532015
C8 C13 1.530265
C9 H28 1.094659
C9 H27 1.094224
C10 H30 1.093701
C10 H29 1.094768
C11 C12 1.522708
C11 C16 1.529934
C11 H31 1.094023
C12 H32 1.091830
C12 H33 1.096546
C13 H34 1.092759
C13 H36 1.091910
C13 H35 1.091396
C14 H39 1.092520
C14 H37 1.093260
C14 H38 1.090841
C15 H41 1.093168
C15 H40 1.092588
C15 H42 1.090854
C16 H43 1.094893
C16 H44 1.094634
C17 C19 1.526472
C17 H45 1.100762
C17 H46 1.093082
C18 H48 1.091925
C18 H47 1.102570
C18 C20 1.518980
C19 H49 1.093978
C19 C21 1.520026
C19 H50 1.093702
C20 H53 1.090823
C20 H52 1.090899
C20 H51 1.091464
C21 H55 1.092540
C21 H54 1.089947
C21 H56 1.091219

Solvation input

CPCM Dielectric -0.01544177Eh

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 -912.31234504 Eh
Nuclear Repulsion 1934.68872014 Eh
Electronic Energy -2847.00106517 Eh
One Electron Energy -5082.94898343 Eh
Two Electron Energy 2235.94791826 Eh
Potential Energy -1820.09556352 Eh
Kinetic Energy 907.78321849 Eh
Virial Ratio 2.00498922
Dispersion correction -0.030466642 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.06869 -3.18327 -0.11457
y -14.49547 14.70297 0.20749
z -2.13840 1.67080 -0.46760
μ [Debye] 1.33252

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31234504 Eh
Final Single Point Energy -912.34281168
CPCM Dielectric -0.01544177 Eh
Nuclear Repulsion 1934.68872014 Eh
Dispersion correction -0.030466642 Eh

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