Title: | fenbuconazole_CONF47_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209258 |
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 | 1.727915 |
N2 | C8 | 1.433515 |
N2 | C19 | 1.344393 |
N2 | N3 | 1.337347 |
N3 | C23 | 1.308903 |
N4 | C23 | 1.351137 |
N4 | C19 | 1.305885 |
N5 | C12 | 1.149351 |
C6 | C8 | 1.550103 |
C6 | C7 | 1.544339 |
C6 | C9 | 1.522169 |
C6 | C12 | 1.465385 |
C7 | C10 | 1.527618 |
C7 | H25 | 1.093358 |
C7 | H26 | 1.092990 |
C8 | H28 | 1.090704 |
C8 | H27 | 1.089337 |
C9 | C13 | 1.393890 |
C9 | C14 | 1.388820 |
C10 | C11 | 1.502183 |
C10 | H30 | 1.092438 |
C10 | H29 | 1.092143 |
C11 | C15 | 1.390940 |
C11 | C16 | 1.390799 |
C13 | C17 | 1.385150 |
C13 | H31 | 1.083358 |
C14 | C18 | 1.388171 |
C14 | H32 | 1.082265 |
C15 | C21 | 1.385594 |
C15 | H33 | 1.083727 |
C16 | C22 | 1.385720 |
C16 | H34 | 1.083940 |
C17 | C20 | 1.387715 |
C17 | H35 | 1.081991 |
C18 | C20 | 1.384426 |
C18 | H36 | 1.081609 |
C19 | H37 | 1.079617 |
C20 | H38 | 1.081676 |
C21 | C24 | 1.385535 |
C21 | H39 | 1.081225 |
C22 | C24 | 1.385492 |
C22 | H40 | 1.081254 |
C23 | H41 | 1.078476 |
Value | Units | |
---|---|---|
Total Energy | -1413.51186371 | Eh |
Nuclear Repulsion | 2013.09503104 | Eh |
Electronic Energy | -3426.60689475 | Eh |
One Electron Energy | -5925.40276328 | Eh |
Two Electron Energy | 2498.79586854 | Eh |
Potential Energy | -2822.26194628 | Eh |
Kinetic Energy | 1408.75008258 | Eh |
Virial Ratio | 2.00338015 | |
Dispersion correction | -0.022340283 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -12.03338 | 13.14122 | 1.10784 |
y | 7.23273 | -5.84803 | 1.38470 |
z | -10.95468 | 10.41789 | -0.53679 |
μ [Debye] | 4.70942 |
Total Energy | -1413.51186371 | Eh |
Nuclear Repulsion | 2013.09503104 | Eh |
Dispersion correction | -0.022340283 | Eh |