Title: | fluopyram_CONF93_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/228377 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C16H11ClF6N2O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C17 | 1.720931 |
F2 | C23 | 1.330159 |
F3 | C23 | 1.340157 |
F4 | C23 | 1.336414 |
F5 | C26 | 1.334419 |
F6 | C26 | 1.337324 |
F7 | C26 | 1.334878 |
O8 | C15 | 1.211305 |
N9 | C12 | 1.441358 |
N9 | C15 | 1.349110 |
N9 | H31 | 1.004768 |
N10 | C13 | 1.326696 |
N10 | C22 | 1.322930 |
C11 | C12 | 1.522753 |
C11 | C13 | 1.500461 |
C11 | H28 | 1.094902 |
C11 | H27 | 1.093360 |
C12 | H30 | 1.089593 |
C12 | H29 | 1.089077 |
C13 | C17 | 1.399306 |
C14 | C15 | 1.504576 |
C14 | C16 | 1.396006 |
C14 | C20 | 1.389950 |
C16 | C23 | 1.505332 |
C16 | C21 | 1.388060 |
C17 | C19 | 1.379916 |
C18 | C26 | 1.497200 |
C18 | C19 | 1.386758 |
C18 | C22 | 1.385419 |
C19 | H32 | 1.081703 |
C20 | C24 | 1.386019 |
C20 | H33 | 1.083204 |
C21 | C25 | 1.386430 |
C21 | H34 | 1.080681 |
C22 | H35 | 1.083671 |
C24 | C25 | 1.383249 |
C24 | H36 | 1.081789 |
C25 | H37 | 1.081475 |
Value | Units | |
---|---|---|
Total Energy | -1860.55184216 | Eh |
Nuclear Repulsion | 2518.47929772 | Eh |
Electronic Energy | -4379.03113988 | Eh |
One Electron Energy | -7569.91083779 | Eh |
Two Electron Energy | 3190.87969791 | Eh |
Potential Energy | -3715.38905092 | Eh |
Kinetic Energy | 1854.83720876 | Eh |
Virial Ratio | 2.00308094 | |
Dispersion correction | -0.018395272 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 7.54134 | -8.85280 | -1.31145 |
y | -0.01724 | 0.94622 | 0.92898 |
z | 1.34277 | -0.94604 | 0.39673 |
μ [Debye] | 4.20765 |
Total Energy | -1860.55184216 | Eh |
Nuclear Repulsion | 2518.47929772 | Eh |
Dispersion correction | -0.018395272 | Eh |