GENERAL INFO

Title: spiroxamine_CONF210_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433965
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 1.417170
O1 C5 1.411806
O2 C12 1.411516
O2 C5 1.418508
N3 C17 1.456615
N3 C18 1.458002
N3 C16 1.450857
C4 C7 1.532391
C4 H22 1.100729
C4 C6 1.532083
C4 C8 1.552627
C5 C10 1.520012
C5 C9 1.523568
C6 H23 1.091290
C6 C9 1.526382
C6 H24 1.094424
C7 H26 1.091409
C7 C10 1.526289
C7 H25 1.094421
C8 C14 1.530419
C8 C13 1.531622
C8 C15 1.532184
C9 H27 1.094586
C9 H28 1.094800
C10 H29 1.094841
C10 H30 1.094067
C11 H31 1.098585
C11 C12 1.519483
C11 C16 1.516788
C12 H32 1.098260
C12 H33 1.091396
C13 H35 1.093177
C13 H36 1.090881
C13 H34 1.092448
C14 H38 1.092016
C14 H37 1.091771
C14 H39 1.093054
C15 H42 1.090941
C15 H41 1.092829
C15 H40 1.093437
C16 H43 1.093261
C16 H44 1.102796
C17 C19 1.524243
C17 H46 1.103041
C17 H45 1.092025
C18 H48 1.103820
C18 H47 1.088976
C18 C20 1.520107
C19 H49 1.094194
C19 H50 1.093922
C19 C21 1.520522
C20 H52 1.091170
C20 H53 1.092181
C20 H51 1.091594
C21 H55 1.092715
C21 H54 1.091018
C21 H56 1.089693

Solvation input

CPCM Dielectric -0.01491261Eh

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 -912.31508620 Eh
Nuclear Repulsion 1901.00601580 Eh
Electronic Energy -2813.32110200 Eh
One Electron Energy -5015.62691731 Eh
Two Electron Energy 2202.30581531 Eh
Potential Energy -1820.09074008 Eh
Kinetic Energy 907.77565388 Eh
Virial Ratio 2.00500061
Dispersion correction -0.028763929 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.14020 -2.63901 -0.49881
y -14.38941 14.24367 -0.14574
z -4.52352 4.81035 0.28684
μ [Debye] 1.50873

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.3150862 Eh
Final Single Point Energy -912.34385013
CPCM Dielectric -0.01491261 Eh
Nuclear Repulsion 1901.0060158 Eh
Dispersion correction -0.028763929 Eh

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