Title: | oxpoconazole_CONF30_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212301 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C19H24ClN3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C25 | 1.730816 |
O2 | C7 | 1.404611 |
O2 | C9 | 1.400124 |
O3 | C15 | 1.207034 |
N4 | C7 | 1.497813 |
N4 | C8 | 1.481848 |
N4 | C15 | 1.351193 |
N5 | C15 | 1.423804 |
N5 | C18 | 1.375752 |
N5 | C19 | 1.364053 |
N6 | C22 | 1.366609 |
N6 | C19 | 1.296827 |
C7 | C11 | 1.534907 |
C7 | C10 | 1.524932 |
C8 | C13 | 1.530251 |
C8 | C9 | 1.527711 |
C8 | C12 | 1.521552 |
C9 | H26 | 1.099402 |
C9 | H27 | 1.090256 |
C10 | C14 | 1.526277 |
C10 | H29 | 1.094420 |
C10 | H28 | 1.088897 |
C11 | H31 | 1.090025 |
C11 | H30 | 1.089195 |
C11 | H32 | 1.087383 |
C12 | H34 | 1.091444 |
C12 | H33 | 1.091043 |
C12 | H35 | 1.087121 |
C13 | H38 | 1.091533 |
C13 | H37 | 1.090606 |
C13 | H36 | 1.085759 |
C14 | C16 | 1.534342 |
C14 | H39 | 1.093137 |
C14 | H40 | 1.091019 |
C16 | C17 | 1.503546 |
C16 | H41 | 1.093260 |
C16 | H42 | 1.092709 |
C17 | C21 | 1.393009 |
C17 | C20 | 1.389515 |
C18 | C22 | 1.360574 |
C18 | H43 | 1.074534 |
C19 | H44 | 1.078748 |
C20 | C23 | 1.386343 |
C20 | H45 | 1.083048 |
C21 | C24 | 1.384325 |
C21 | H46 | 1.083968 |
C22 | H47 | 1.078355 |
C23 | C25 | 1.382554 |
C23 | H48 | 1.080390 |
C24 | C25 | 1.386648 |
C24 | H49 | 1.081267 |
Value | Units | |
---|---|---|
Total Energy | -1513.49168650 | Eh |
Nuclear Repulsion | 2503.70039393 | Eh |
Electronic Energy | -4017.19208043 | Eh |
One Electron Energy | -7044.57320869 | Eh |
Two Electron Energy | 3027.38112826 | Eh |
Potential Energy | -3021.69707423 | Eh |
Kinetic Energy | 1508.20538773 | Eh |
Virial Ratio | 2.00350503 | |
Dispersion correction | -0.032202462 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 34.31505 | -32.66225 | 1.65280 |
y | 12.69789 | -11.47028 | 1.22762 |
z | 0.83680 | 0.22412 | 1.06092 |
μ [Debye] | 5.88706 |
Total Energy | -1513.4916865 | Eh |
Nuclear Repulsion | 2503.70039393 | Eh |
Dispersion correction | -0.032202462 | Eh |