Title: | fenbuconazole_CONF59_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209254 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C19H17ClN4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C24 | 1.728409 |
N2 | C8 | 1.433373 |
N2 | C19 | 1.342637 |
N2 | N3 | 1.338405 |
N3 | C23 | 1.310691 |
N4 | C23 | 1.349407 |
N4 | C19 | 1.306265 |
N5 | C12 | 1.149807 |
C6 | C8 | 1.559386 |
C6 | C7 | 1.542636 |
C6 | C9 | 1.523347 |
C6 | C12 | 1.466316 |
C7 | C10 | 1.520665 |
C7 | H25 | 1.093271 |
C7 | H26 | 1.089604 |
C8 | H27 | 1.090120 |
C8 | H28 | 1.090029 |
C9 | C14 | 1.392828 |
C9 | C13 | 1.391466 |
C10 | C11 | 1.508090 |
C10 | H30 | 1.094482 |
C10 | H29 | 1.093288 |
C11 | C15 | 1.394167 |
C11 | C16 | 1.389562 |
C13 | C17 | 1.387132 |
C13 | H31 | 1.083127 |
C14 | C18 | 1.385919 |
C14 | H32 | 1.082351 |
C15 | C21 | 1.382565 |
C15 | H33 | 1.083738 |
C16 | C22 | 1.388694 |
C16 | H34 | 1.082126 |
C17 | C20 | 1.385614 |
C17 | H35 | 1.081908 |
C18 | C20 | 1.386336 |
C18 | H36 | 1.081643 |
C19 | H37 | 1.079433 |
C20 | H38 | 1.081748 |
C21 | C24 | 1.387046 |
C21 | H39 | 1.081237 |
C22 | C24 | 1.382258 |
C22 | H40 | 1.081266 |
C23 | H41 | 1.078700 |
Value | Units | |
---|---|---|
Total Energy | -1413.51239662 | Eh |
Nuclear Repulsion | 2033.70141703 | Eh |
Electronic Energy | -3447.21381366 | Eh |
One Electron Energy | -5966.62500142 | Eh |
Two Electron Energy | 2519.41118776 | Eh |
Potential Energy | -2822.25094362 | Eh |
Kinetic Energy | 1408.73854699 | Eh |
Virial Ratio | 2.00338874 | |
Dispersion correction | -0.022455023 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -14.43211 | 13.90956 | -0.52255 |
y | 2.55004 | -1.96164 | 0.58840 |
z | -14.27619 | 13.41963 | -0.85656 |
μ [Debye] | 2.95655 |
Total Energy | -1413.51239662 | Eh |
Nuclear Repulsion | 2033.70141703 | Eh |
Dispersion correction | -0.022455023 | Eh |