Title: | ipconazole_RSR_CONF101_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208120 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C18H24ClN3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C23 | 1.734418 |
O2 | C6 | 1.413831 |
O2 | H35 | 0.963158 |
N3 | C12 | 1.445798 |
N3 | N4 | 1.336362 |
N3 | C17 | 1.332493 |
N4 | C22 | 1.308900 |
N5 | C22 | 1.345829 |
N5 | C17 | 1.313003 |
C6 | C8 | 1.562332 |
C6 | C7 | 1.543703 |
C6 | C12 | 1.525754 |
C7 | C11 | 1.537452 |
C7 | C9 | 1.526287 |
C7 | H24 | 1.098820 |
C8 | C10 | 1.547699 |
C8 | C13 | 1.533691 |
C8 | H25 | 1.092634 |
C9 | C10 | 1.526403 |
C9 | H26 | 1.095001 |
C9 | H27 | 1.090750 |
C10 | H28 | 1.091331 |
C10 | H29 | 1.091204 |
C11 | C15 | 1.527549 |
C11 | C14 | 1.526499 |
C11 | H30 | 1.096026 |
C12 | H32 | 1.090914 |
C12 | H31 | 1.087869 |
C13 | C16 | 1.503527 |
C13 | H34 | 1.092944 |
C13 | H33 | 1.092182 |
C14 | H37 | 1.091831 |
C14 | H38 | 1.091721 |
C14 | H36 | 1.088447 |
C15 | H39 | 1.092516 |
C15 | H41 | 1.091437 |
C15 | H40 | 1.091431 |
C16 | C19 | 1.394303 |
C16 | C18 | 1.391465 |
C17 | H42 | 1.077720 |
C18 | C20 | 1.388560 |
C18 | H43 | 1.083193 |
C19 | C21 | 1.385669 |
C19 | H44 | 1.083848 |
C20 | C23 | 1.384234 |
C20 | H45 | 1.081545 |
C21 | C23 | 1.386922 |
C21 | H46 | 1.081566 |
C22 | H47 | 1.078767 |
CPCM Dielectric | -0.03046325Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1400.15849267 | Eh |
Nuclear Repulsion | 2117.50950558 | Eh |
Electronic Energy | -3517.66799825 | Eh |
One Electron Energy | -6119.10591898 | Eh |
Two Electron Energy | 2601.43792073 | Eh |
Potential Energy | -2795.41935619 | Eh |
Kinetic Energy | 1395.26086352 | Eh |
Virial Ratio | 2.00351019 | |
Dispersion correction | -0.027292490 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -48.32613 | 45.60187 | -2.72425 |
y | -2.91491 | 3.81791 | 0.90300 |
z | 4.53420 | -4.30966 | 0.22454 |
μ [Debye] | 7.31729 |
Total Energy | -1400.15849267 | Eh |
CPCM Dielectric | -0.03046325 | Eh |
Nuclear Repulsion | 2117.50950558 | Eh |
Dispersion correction | -0.027292490 | Eh |