GENERAL INFO

Title: spiroxamine_CONF236_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433955
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 1.420339
O1 C5 1.420844
O2 C12 1.411835
O2 C5 1.409808
N3 C18 1.456539
N3 C17 1.456623
N3 C16 1.451167
C4 H22 1.100288
C4 C6 1.531409
C4 C8 1.552045
C4 C7 1.531794
C5 C9 1.523560
C5 C10 1.521103
C6 C9 1.526977
C6 H23 1.091085
C6 H24 1.094480
C7 H26 1.091426
C7 H25 1.094233
C7 C10 1.525112
C8 C14 1.532004
C8 C13 1.529762
C8 C15 1.531547
C9 H28 1.094592
C9 H27 1.094146
C10 H30 1.093713
C10 H29 1.094553
C11 C12 1.522764
C11 H31 1.093865
C11 C16 1.526383
C12 H32 1.090806
C12 H33 1.096594
C13 H34 1.091713
C13 H36 1.091284
C13 H35 1.092599
C14 H39 1.093101
C14 H37 1.090772
C14 H38 1.092357
C15 H42 1.092501
C15 H41 1.090819
C15 H40 1.092913
C16 H43 1.092150
C16 H44 1.102910
C17 C19 1.522908
C17 H46 1.102280
C17 H45 1.092210
C18 H48 1.102010
C18 C20 1.518404
C18 H47 1.087397
C19 H49 1.093753
C19 H50 1.093288
C19 C21 1.519392
C20 H52 1.090615
C20 H53 1.090770
C20 H51 1.091090
C21 H56 1.092098
C21 H55 1.090716
C21 H54 1.089468

Solvation input

CPCM Dielectric -0.01493396Eh

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 -912.31257618 Eh
Nuclear Repulsion 1910.40691055 Eh
Electronic Energy -2822.71948673 Eh
One Electron Energy -5034.41174405 Eh
Two Electron Energy 2211.69225732 Eh
Potential Energy -1820.12294543 Eh
Kinetic Energy 907.81036925 Eh
Virial Ratio 2.00495941
Dispersion correction -0.029569367 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.23407 -2.50862 -0.27455
y -13.75060 13.86870 0.11810
z -3.18536 3.41663 0.23128
μ [Debye] 0.96057

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31257618 Eh
Final Single Point Energy -912.34214555
CPCM Dielectric -0.01493396 Eh
Nuclear Repulsion 1910.40691055 Eh
Dispersion correction -0.029569367 Eh

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