GENERAL INFO

Title: spiroxamine_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433905
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 1.421849
O1 C5 1.418297
O2 C12 1.408682
O2 C5 1.407409
N3 C18 1.455864
N3 C16 1.449349
N3 C17 1.455545
C4 H22 1.100472
C4 C7 1.531416
C4 C6 1.531722
C4 C8 1.551735
C5 C10 1.527474
C5 C9 1.517768
C6 H23 1.091048
C6 C9 1.526803
C6 H24 1.094753
C7 H26 1.091474
C7 C10 1.525881
C7 H25 1.094569
C8 C13 1.531832
C8 C14 1.529607
C8 C15 1.532187
C9 H28 1.094423
C9 H27 1.093483
C10 H30 1.093994
C10 H29 1.094756
C11 H31 1.096241
C11 C12 1.530878
C11 C16 1.519371
C12 H32 1.098139
C12 H33 1.090445
C13 H34 1.093146
C13 H36 1.092522
C13 H35 1.090949
C14 H37 1.091825
C14 H39 1.092893
C14 H38 1.091337
C15 H41 1.090958
C15 H40 1.092552
C15 H42 1.093343
C16 H44 1.103197
C16 H43 1.095521
C17 H46 1.091726
C17 H45 1.093553
C17 C19 1.528682
C18 H48 1.093657
C18 C20 1.517369
C18 H47 1.101873
C19 H50 1.093649
C19 H49 1.093798
C19 C21 1.521190
C20 H53 1.090903
C20 H51 1.091201
C20 H52 1.090637
C21 H56 1.092171
C21 H54 1.092464
C21 H55 1.090990

Solvation input

CPCM Dielectric -0.01603987Eh

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 -912.31439633 Eh
Nuclear Repulsion 1943.83200100 Eh
Electronic Energy -2856.14639733 Eh
One Electron Energy -5101.13178233 Eh
Two Electron Energy 2244.98538500 Eh
Potential Energy -1820.09636222 Eh
Kinetic Energy 907.78196589 Eh
Virial Ratio 2.00499286
Dispersion correction -0.031204718 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.61951 -3.94368 -0.32417
y -19.40641 19.09761 -0.30879
z 1.05078 -0.25220 0.79858
μ [Debye] 2.32705

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31439633 Eh
Final Single Point Energy -912.34560105
CPCM Dielectric -0.01603987 Eh
Nuclear Repulsion 1943.832001 Eh
Dispersion correction -0.031204718 Eh

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