Title: | azafenidin_CONF3_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291919 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C15H13Cl2N3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C16 | 1.719453 |
Cl2 | C19 | 1.717791 |
O3 | C13 | 1.208591 |
O4 | C20 | 1.410148 |
O4 | C17 | 1.340803 |
N5 | C10 | 1.446106 |
N5 | C13 | 1.379074 |
N5 | C12 | 1.368133 |
N6 | C14 | 1.398821 |
N6 | C13 | 1.377161 |
N6 | N7 | 1.366982 |
N7 | C12 | 1.283481 |
C8 | C9 | 1.525655 |
C8 | C10 | 1.521407 |
C8 | H23 | 1.093950 |
C8 | H24 | 1.090634 |
C9 | C11 | 1.527751 |
C9 | H26 | 1.093834 |
C9 | H25 | 1.090259 |
C10 | H28 | 1.093198 |
C10 | H27 | 1.090033 |
C11 | C12 | 1.487726 |
C11 | H29 | 1.094110 |
C11 | H30 | 1.089809 |
C14 | C15 | 1.391126 |
C14 | C16 | 1.388019 |
C15 | C17 | 1.386128 |
C15 | H31 | 1.080037 |
C16 | C18 | 1.387521 |
C17 | C19 | 1.398108 |
C18 | C19 | 1.379249 |
C18 | H32 | 1.080578 |
C20 | C21 | 1.453036 |
C20 | H33 | 1.097268 |
C20 | H34 | 1.097071 |
C21 | C22 | 1.197975 |
C22 | H35 | 1.063363 |
Value | Units | |
---|---|---|
Total Energy | -1814.55442838 | Eh |
Nuclear Repulsion | 2013.85621501 | Eh |
Electronic Energy | -3828.41064339 | Eh |
One Electron Energy | -6490.38252287 | Eh |
Two Electron Energy | 2661.97187948 | Eh |
Potential Energy | -3624.12289132 | Eh |
Kinetic Energy | 1809.56846294 | Eh |
Virial Ratio | 2.00275533 | |
Dispersion correction | -0.016560371 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 33.18085 | -31.01993 | 2.16092 |
y | -15.52137 | 14.97387 | -0.54749 |
z | -6.19655 | 5.41769 | -0.77885 |
μ [Debye] | 6.00205 |
Total Energy | -1814.55442838 | Eh |
Nuclear Repulsion | 2013.85621501 | Eh |
Dispersion correction | -0.016560371 | Eh |