Title: | ipconazole_RSS_CONF6_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207986 |
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 | 1.735452 |
O2 | C6 | 1.411029 |
O2 | H35 | 0.968785 |
N3 | C12 | 1.446892 |
N3 | N4 | 1.338019 |
N3 | C17 | 1.331404 |
N4 | C22 | 1.310018 |
N5 | C22 | 1.344008 |
N5 | C17 | 1.313410 |
C6 | C8 | 1.569298 |
C6 | C7 | 1.543450 |
C6 | C12 | 1.535921 |
C7 | C11 | 1.538015 |
C7 | C9 | 1.522405 |
C7 | H24 | 1.099011 |
C8 | C10 | 1.541648 |
C8 | C13 | 1.531127 |
C8 | H25 | 1.094649 |
C9 | C10 | 1.522170 |
C9 | H27 | 1.093893 |
C9 | H26 | 1.091073 |
C10 | H29 | 1.094003 |
C10 | H28 | 1.090441 |
C11 | C14 | 1.527375 |
C11 | C15 | 1.527253 |
C11 | H30 | 1.095991 |
C12 | H32 | 1.090693 |
C12 | H31 | 1.088671 |
C13 | C16 | 1.503592 |
C13 | H34 | 1.094286 |
C13 | H33 | 1.092083 |
C14 | H37 | 1.091950 |
C14 | H38 | 1.091472 |
C14 | H36 | 1.089653 |
C15 | H39 | 1.092911 |
C15 | H41 | 1.091555 |
C15 | H40 | 1.091281 |
C16 | C19 | 1.393547 |
C16 | C18 | 1.391816 |
C17 | H42 | 1.078697 |
C18 | C20 | 1.387649 |
C18 | H43 | 1.082865 |
C19 | C21 | 1.385000 |
C19 | H44 | 1.083787 |
C20 | C23 | 1.383870 |
C20 | H45 | 1.081689 |
C21 | C23 | 1.385526 |
C21 | H46 | 1.081379 |
C22 | H47 | 1.078254 |
CPCM Dielectric | -0.02950901Eh |
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 | -1400.15932133 | Eh |
Nuclear Repulsion | 2213.09410860 | Eh |
Electronic Energy | -3613.25342993 | Eh |
One Electron Energy | -6310.64489223 | Eh |
Two Electron Energy | 2697.39146229 | Eh |
Potential Energy | -2795.42351353 | Eh |
Kinetic Energy | 1395.26419220 | Eh |
Virial Ratio | 2.00350839 | |
Dispersion correction | -0.030471455 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -50.59340 | 48.19555 | -2.39785 |
y | -5.63918 | 5.07821 | -0.56097 |
z | 1.50238 | -0.26802 | 1.23437 |
μ [Debye] | 7.00173 |
Total Energy | -1400.15932133 | Eh |
CPCM Dielectric | -0.02950901 | Eh |
Nuclear Repulsion | 2213.0941086 | Eh |
Dispersion correction | -0.030471455 | Eh |