GENERAL INFO

Title: spiroxamine_CONF833_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433843
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 1.412769
O1 C5 1.409720
O2 C12 1.413840
O2 C5 1.407423
N3 C16 1.445539
N3 C18 1.450887
N3 C17 1.458087
C4 H22 1.100184
C4 C7 1.532729
C4 C6 1.533676
C4 C8 1.553246
C5 C10 1.527101
C5 C9 1.516284
C6 H23 1.090946
C6 C9 1.528009
C6 H24 1.094053
C7 H25 1.093355
C7 H26 1.091432
C7 C10 1.524862
C8 C13 1.531119
C8 C15 1.531995
C8 C14 1.531352
C9 H27 1.093497
C9 H28 1.093939
C10 H30 1.093653
C10 H29 1.094633
C11 H31 1.094764
C11 C12 1.540249
C11 C16 1.523271
C12 H32 1.097022
C12 H33 1.090677
C13 H35 1.091459
C13 H36 1.092062
C13 H34 1.092740
C14 H37 1.093216
C14 H39 1.092462
C14 H38 1.091010
C15 H41 1.092986
C15 H40 1.092602
C15 H42 1.090981
C16 H44 1.093187
C16 H43 1.105159
C17 H45 1.096811
C17 C19 1.524366
C17 H46 1.096978
C18 H47 1.092778
C18 H48 1.103213
C18 C20 1.518775
C19 H49 1.093483
C19 C21 1.520526
C19 H50 1.092591
C20 H52 1.090974
C20 H51 1.091001
C20 H53 1.091124
C21 H54 1.092328
C21 H55 1.092208
C21 H56 1.090868

Solvation input

CPCM Dielectric -0.01816506Eh

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 -912.31130790 Eh
Nuclear Repulsion 1959.32613374 Eh
Electronic Energy -2871.63744164 Eh
One Electron Energy -5132.59660363 Eh
Two Electron Energy 2260.95916199 Eh
Potential Energy -1820.10911308 Eh
Kinetic Energy 907.79780518 Eh
Virial Ratio 2.00497193
Dispersion correction -0.030609937 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.07325 -2.84230 -0.76905
y -18.87203 18.82329 -0.04874
z 0.79670 -0.15466 0.64204
μ [Debye] 2.54944

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.3113079 Eh
Final Single Point Energy -912.34191783
CPCM Dielectric -0.01816506 Eh
Nuclear Repulsion 1959.32613374 Eh
Dispersion correction -0.030609937 Eh

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