GENERAL INFO

Title: spiroxamine_CONF107_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433826
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 1.422620
O1 C5 1.423562
O2 C12 1.415014
O2 C5 1.410881
N3 C16 1.453675
N3 C18 1.458336
N3 C17 1.457402
C4 C7 1.531672
C4 H22 1.100339
C4 C6 1.531805
C4 C8 1.550969
C5 C10 1.519963
C5 C9 1.524940
C6 H23 1.090858
C6 C9 1.526914
C6 H24 1.094447
C7 C10 1.526003
C7 H26 1.090951
C7 H25 1.094249
C8 C14 1.531882
C8 C15 1.529193
C8 C13 1.531739
C9 H28 1.094195
C9 H27 1.093840
C10 H30 1.093608
C10 H29 1.094225
C11 H31 1.093218
C11 C12 1.519079
C11 C16 1.527761
C12 H32 1.089032
C12 H33 1.095940
C13 H34 1.090653
C13 H36 1.092250
C13 H35 1.092981
C14 H37 1.090620
C14 H39 1.092209
C14 H38 1.092922
C15 H41 1.092486
C15 H40 1.091693
C15 H42 1.091358
C16 H43 1.093853
C16 H44 1.100677
C17 C19 1.521666
C17 H45 1.092784
C17 H46 1.101837
C18 H48 1.091906
C18 H47 1.092643
C18 C20 1.524734
C19 H50 1.092669
C19 C21 1.521675
C19 H49 1.092876
C20 H53 1.090953
C20 H51 1.090780
C20 H52 1.091485
C21 H55 1.090240
C21 H56 1.091384
C21 H54 1.091452

Solvation input

CPCM Dielectric -0.01870489Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.30387918 Eh
Nuclear Repulsion 1859.25257835 Eh
Electronic Energy -2771.55645753 Eh
One Electron Energy -4932.13850398 Eh
Two Electron Energy 2160.58204646 Eh
Potential Energy -1820.09375308 Eh
Kinetic Energy 907.78987391 Eh
Virial Ratio 2.00497252
Dispersion correction -0.027918103 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.15851 -1.54656 -0.38804
y -10.69961 10.36441 -0.33521
z 2.76943 -2.80107 -0.03164
μ [Debye] 1.30586

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30387918 Eh
Final Single Point Energy -912.33179728
CPCM Dielectric -0.01870489 Eh
Nuclear Repulsion 1859.25257835 Eh
Dispersion correction -0.027918103 Eh

Report data Creative Commons License
This HTML file Creative Commons License