Title: | diniconazole_Z_CONF7_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209752 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C15H17Cl2N3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C16 | 1.729707 |
Cl2 | C21 | 1.727671 |
O3 | C8 | 1.407814 |
O3 | H33 | 0.962779 |
N4 | C12 | 1.414119 |
N4 | N5 | 1.340379 |
N4 | C15 | 1.339061 |
N5 | C18 | 1.305764 |
N6 | C18 | 1.349075 |
N6 | C15 | 1.307103 |
C7 | C8 | 1.553856 |
C7 | C11 | 1.530667 |
C7 | C10 | 1.529859 |
C7 | C9 | 1.529141 |
C8 | C12 | 1.517312 |
C8 | H22 | 1.094376 |
C9 | H25 | 1.093289 |
C9 | H24 | 1.091403 |
C9 | H23 | 1.091212 |
C10 | H28 | 1.092179 |
C10 | H26 | 1.091283 |
C10 | H27 | 1.090411 |
C11 | H29 | 1.092438 |
C11 | H31 | 1.091498 |
C11 | H30 | 1.090343 |
C12 | C13 | 1.331332 |
C13 | C14 | 1.468277 |
C13 | H32 | 1.083996 |
C14 | C17 | 1.394785 |
C14 | C16 | 1.393302 |
C15 | H34 | 1.078553 |
C16 | C19 | 1.385011 |
C17 | C20 | 1.383188 |
C17 | H35 | 1.081816 |
C18 | H36 | 1.078232 |
C19 | C21 | 1.384223 |
C19 | H37 | 1.080837 |
C20 | C21 | 1.386063 |
C20 | H38 | 1.080709 |
CPCM Dielectric | -0.02779268Eh |
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 | -1741.79014210 | Eh |
Nuclear Repulsion | 1978.44121961 | Eh |
Electronic Energy | -3720.23136170 | Eh |
One Electron Energy | -6318.63236102 | Eh |
Two Electron Energy | 2598.40099932 | Eh |
Potential Energy | -3478.70359434 | Eh |
Kinetic Energy | 1736.91345224 | Eh |
Virial Ratio | 2.00280768 | |
Dispersion correction | -0.022785076 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 43.18357 | -42.75966 | 0.42391 |
y | 2.54790 | -1.25773 | 1.29017 |
z | 1.66299 | -1.94698 | -0.28399 |
μ [Debye] | 3.52651 |
Total Energy | -1741.7901421 | Eh |
CPCM Dielectric | -0.02779268 | Eh |
Nuclear Repulsion | 1978.44121961 | Eh |
Dispersion correction | -0.022785076 | Eh |