GENERAL INFO

Title: spiroxamine_CONF118_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433983
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 1.419105
O1 C11 1.419972
O2 C5 1.411121
O2 C12 1.410856
N3 C17 1.453071
N3 C18 1.454029
N3 C16 1.446834
C4 C7 1.532456
C4 H22 1.100312
C4 C6 1.532648
C4 C8 1.552723
C5 C10 1.523345
C5 C9 1.519607
C6 H24 1.094123
C6 H23 1.091095
C6 C9 1.526646
C7 H26 1.091284
C7 C10 1.525768
C7 H25 1.093887
C8 C15 1.532096
C8 C13 1.530062
C8 C14 1.532045
C9 H27 1.093883
C9 H28 1.094553
C10 H29 1.094449
C10 H30 1.094155
C11 H31 1.098238
C11 C12 1.518710
C11 C16 1.524347
C12 H32 1.099103
C12 H33 1.090509
C13 H36 1.091548
C13 H34 1.092756
C13 H35 1.091495
C14 H38 1.090844
C14 H39 1.092534
C14 H37 1.093288
C15 H42 1.093250
C15 H41 1.092471
C15 H40 1.090839
C16 H44 1.095444
C16 H43 1.094655
C17 C19 1.525060
C17 H46 1.091992
C17 H45 1.100793
C18 C20 1.520262
C18 H47 1.100814
C18 H48 1.091887
C19 H49 1.093598
C19 H50 1.093619
C19 C21 1.520306
C20 H51 1.091303
C20 H53 1.090903
C20 H52 1.090944
C21 H55 1.092312
C21 H56 1.091137
C21 H54 1.089843

Solvation input

CPCM Dielectric -0.01551640Eh

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 -912.31379966 Eh
Nuclear Repulsion 1902.67055280 Eh
Electronic Energy -2814.98435245 Eh
One Electron Energy -5018.87247792 Eh
Two Electron Energy 2203.88812546 Eh
Potential Energy -1820.10554493 Eh
Kinetic Energy 907.79174527 Eh
Virial Ratio 2.00498138
Dispersion correction -0.029257831 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.50193 -1.71684 -0.21490
y -15.06446 15.20025 0.13579
z -2.40110 2.37764 -0.02347
μ [Debye] 0.64890

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31379966 Eh
Final Single Point Energy -912.34305749
CPCM Dielectric -0.0155164 Eh
Nuclear Repulsion 1902.6705528 Eh
Dispersion correction -0.029257831 Eh

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