GENERAL INFO

Title: spiroxamine_CONF128_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433979
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 1.419274
O1 C5 1.416397
O2 C12 1.413068
O2 C5 1.405589
N3 C17 1.454752
N3 C16 1.450632
N3 C18 1.453317
C4 H22 1.100473
C4 C6 1.532421
C4 C7 1.531858
C4 C8 1.552338
C5 C10 1.527205
C5 C9 1.517423
C6 H23 1.090988
C6 C9 1.526148
C6 H24 1.094506
C7 H25 1.094205
C7 H26 1.091381
C7 C10 1.525056
C8 C15 1.531966
C8 C14 1.530138
C8 C13 1.531737
C9 H27 1.093498
C9 H28 1.094356
C10 H30 1.093899
C10 H29 1.094798
C11 C12 1.532899
C11 H31 1.095550
C11 C16 1.522104
C12 H32 1.097010
C12 H33 1.090162
C13 H35 1.093093
C13 H34 1.092563
C13 H36 1.090992
C14 H39 1.091821
C14 H37 1.091446
C14 H38 1.092769
C15 H40 1.093389
C15 H42 1.090964
C15 H41 1.092515
C16 H43 1.093815
C16 H44 1.100262
C17 H45 1.093010
C17 H46 1.100469
C17 C19 1.523810
C18 C20 1.526125
C18 H48 1.092879
C18 H47 1.093849
C19 C21 1.520462
C19 H50 1.093769
C19 H49 1.093769
C20 H52 1.091581
C20 H53 1.091461
C20 H51 1.090941
C21 H56 1.092574
C21 H55 1.091299
C21 H54 1.090018

Solvation input

CPCM Dielectric -0.01557486Eh

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 -912.31336993 Eh
Nuclear Repulsion 1888.56643003 Eh
Electronic Energy -2800.87979996 Eh
One Electron Energy -4990.53040436 Eh
Two Electron Energy 2189.65060440 Eh
Potential Energy -1820.11076420 Eh
Kinetic Energy 907.79739427 Eh
Virial Ratio 2.00497465
Dispersion correction -0.029331907 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.47571 -1.97259 -0.49689
y -10.84625 10.02930 -0.81695
z -0.20370 0.44255 0.23885
μ [Debye] 2.50513

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31336993 Eh
Final Single Point Energy -912.34270184
CPCM Dielectric -0.01557486 Eh
Nuclear Repulsion 1888.56643003 Eh
Dispersion correction -0.029331907 Eh

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