GENERAL INFO

Title: spiroxamine_CONF616_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433877
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 1.420887
O1 C5 1.418831
O2 C12 1.408756
O2 C5 1.407441
N3 C18 1.455397
N3 C17 1.454412
N3 C16 1.445972
C4 C7 1.531802
C4 H22 1.100356
C4 C6 1.531749
C4 C8 1.551639
C5 C10 1.525728
C5 C9 1.518471
C6 H23 1.091151
C6 C9 1.526266
C6 H24 1.094247
C7 H26 1.091288
C7 C10 1.526268
C7 H25 1.093995
C8 C13 1.531968
C8 C14 1.529901
C8 C15 1.532396
C9 H28 1.094503
C9 H27 1.093642
C10 H30 1.094404
C10 H29 1.094633
C11 C16 1.519552
C11 H31 1.096891
C11 C12 1.526485
C12 H32 1.098399
C12 H33 1.090408
C13 H34 1.093177
C13 H36 1.092520
C13 H35 1.090825
C14 H37 1.091749
C14 H39 1.092720
C14 H38 1.091876
C15 H41 1.090944
C15 H40 1.092439
C15 H42 1.093154
C16 H43 1.094066
C16 H44 1.103120
C17 H45 1.094458
C17 H46 1.092459
C17 C19 1.530965
C18 H47 1.091729
C18 H48 1.099939
C18 C20 1.520908
C19 H49 1.093368
C19 C21 1.521869
C19 H50 1.094641
C20 H52 1.091443
C20 H51 1.090808
C20 H53 1.091472
C21 H55 1.092215
C21 H54 1.091590
C21 H56 1.090167

Solvation input

CPCM Dielectric -0.01573004Eh

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 -912.31135626 Eh
Nuclear Repulsion 1932.98233988 Eh
Electronic Energy -2845.29369615 Eh
One Electron Energy -5079.50636171 Eh
Two Electron Energy 2234.21266556 Eh
Potential Energy -1820.10018825 Eh
Kinetic Energy 907.78883199 Eh
Virial Ratio 2.00498191
Dispersion correction -0.030614526 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.32203 -2.68769 -0.36566
y -16.88735 16.54375 -0.34360
z 1.64562 -1.01567 0.62995
μ [Debye] 2.04706

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31135626 Eh
Final Single Point Energy -912.34197079
CPCM Dielectric -0.01573004 Eh
Nuclear Repulsion 1932.98233988 Eh
Dispersion correction -0.030614526 Eh

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