GENERAL INFO

Title: spiroxamine_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433897
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 1.420008
O1 C5 1.423232
O2 C12 1.413522
O2 C5 1.409329
N3 C18 1.453769
N3 C16 1.449755
N3 C17 1.453650
C4 H22 1.100520
C4 C6 1.531703
C4 C7 1.531650
C4 C8 1.552145
C5 C9 1.524665
C5 C10 1.520059
C6 H23 1.091441
C6 H24 1.094163
C6 C9 1.526030
C7 C10 1.526165
C7 H26 1.091093
C7 H25 1.094402
C8 C13 1.529730
C8 C15 1.531950
C8 C14 1.532000
C9 H27 1.094110
C9 H28 1.094628
C10 H30 1.093787
C10 H29 1.094557
C11 H31 1.093960
C11 C12 1.517648
C11 C16 1.527341
C12 H33 1.096903
C12 H32 1.089762
C13 H34 1.092726
C13 H36 1.091501
C13 H35 1.091838
C14 H38 1.090842
C14 H39 1.092567
C14 H37 1.093169
C15 H40 1.092559
C15 H42 1.090913
C15 H41 1.093317
C16 H43 1.092623
C16 H44 1.099813
C17 C19 1.523765
C17 H46 1.102088
C17 H45 1.094095
C18 H47 1.094005
C18 H48 1.093293
C18 C20 1.526129
C19 H49 1.093366
C19 H50 1.093908
C19 C21 1.520961
C20 H53 1.091252
C20 H52 1.091440
C20 H51 1.091191
C21 H55 1.091962
C21 H54 1.090764
C21 H56 1.092005

Solvation input

CPCM Dielectric -0.01479953Eh

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 -912.31496341 Eh
Nuclear Repulsion 1879.04738812 Eh
Electronic Energy -2791.36235152 Eh
One Electron Energy -4971.69564635 Eh
Two Electron Energy 2180.33329483 Eh
Potential Energy -1820.10432120 Eh
Kinetic Energy 907.78935779 Eh
Virial Ratio 2.00498530
Dispersion correction -0.028523098 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.33704 -2.74602 -0.40898
y -9.25854 9.12272 -0.13581
z -1.23863 0.94729 -0.29134
μ [Debye] 1.32220

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31496341 Eh
Final Single Point Energy -912.3434865
CPCM Dielectric -0.01479953 Eh
Nuclear Repulsion 1879.04738812 Eh
Dispersion correction -0.028523098 Eh

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