GENERAL INFO

Title: spiroxamine_CONF97_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433831
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 1.417365
O1 C11 1.421054
O2 C5 1.406758
O2 C12 1.410006
N3 C17 1.457321
N3 C18 1.457662
N3 C16 1.449982
C4 C7 1.531786
C4 H22 1.100404
C4 C6 1.532091
C4 C8 1.552052
C5 C10 1.527488
C5 C9 1.515886
C6 H23 1.090950
C6 C9 1.527309
C6 H24 1.094268
C7 C10 1.524845
C7 H25 1.094020
C7 H26 1.091539
C8 C14 1.531619
C8 C13 1.530505
C8 C15 1.532146
C9 H28 1.094414
C9 H27 1.093414
C10 H29 1.094707
C10 H30 1.093895
C11 H31 1.095801
C11 C16 1.520889
C11 C12 1.532620
C12 H33 1.090257
C12 H32 1.098079
C13 H35 1.091384
C13 H36 1.091847
C13 H34 1.092812
C14 H38 1.090993
C14 H39 1.092580
C14 H37 1.093293
C15 H41 1.093109
C15 H40 1.092579
C15 H42 1.090878
C16 H44 1.104276
C16 H43 1.093870
C17 H46 1.102450
C17 H45 1.092205
C17 C19 1.523654
C18 C20 1.519285
C18 H47 1.088274
C18 H48 1.102520
C19 C21 1.520412
C19 H50 1.093682
C19 H49 1.093889
C20 H51 1.091198
C20 H53 1.091034
C20 H52 1.091056
C21 H55 1.089914
C21 H56 1.091155
C21 H54 1.092377

Solvation input

CPCM Dielectric -0.01559291Eh

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 -912.31429726 Eh
Nuclear Repulsion 1908.40452275 Eh
Electronic Energy -2820.71882000 Eh
One Electron Energy -5030.27666786 Eh
Two Electron Energy 2209.55784786 Eh
Potential Energy -1820.10761227 Eh
Kinetic Energy 907.79331502 Eh
Virial Ratio 2.00498019
Dispersion correction -0.029281760 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.49439 -1.63048 -0.13608
y -15.32214 14.92632 -0.39582
z -2.04811 2.90677 0.85866
μ [Debye] 2.42802

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31429726 Eh
Final Single Point Energy -912.34357901
CPCM Dielectric -0.01559291 Eh
Nuclear Repulsion 1908.40452275 Eh
Dispersion correction -0.029281760 Eh

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