Title: | pyrifenox_E_CONF37_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/213109 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C14H12Cl2N2O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C10 | 1.728223 |
Cl2 | C16 | 1.724151 |
O3 | C19 | 1.410264 |
O3 | N4 | 1.360693 |
N4 | C7 | 1.269209 |
N5 | C18 | 1.324009 |
N5 | C13 | 1.323528 |
C6 | C7 | 1.508881 |
C6 | C9 | 1.506400 |
C6 | H20 | 1.090255 |
C6 | H21 | 1.089457 |
C7 | C8 | 1.480831 |
C8 | C10 | 1.391450 |
C8 | C11 | 1.390976 |
C9 | C13 | 1.392264 |
C9 | C12 | 1.389491 |
C10 | C14 | 1.384726 |
C11 | C15 | 1.383984 |
C11 | H22 | 1.081385 |
C12 | C17 | 1.384465 |
C12 | H23 | 1.081999 |
C13 | H24 | 1.086357 |
C14 | C16 | 1.385178 |
C14 | H25 | 1.080502 |
C15 | C16 | 1.384927 |
C15 | H26 | 1.080562 |
C17 | C18 | 1.386790 |
C17 | H27 | 1.081430 |
C18 | H28 | 1.084519 |
C19 | H30 | 1.092202 |
C19 | H31 | 1.092191 |
C19 | H29 | 1.088480 |
Value | Units | |
---|---|---|
Total Energy | -1645.84666308 | Eh |
Nuclear Repulsion | 1603.93957418 | Eh |
Electronic Energy | -3249.78623726 | Eh |
One Electron Energy | -5443.21307990 | Eh |
Two Electron Energy | 2193.42684264 | Eh |
Potential Energy | -3287.32716937 | Eh |
Kinetic Energy | 1641.48050629 | Eh |
Virial Ratio | 2.00265989 | |
Dispersion correction | -0.015484831 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 23.35309 | -22.17308 | 1.18002 |
y | 9.75286 | -9.88526 | -0.13239 |
z | -10.63936 | 10.36817 | -0.27119 |
μ [Debye] | 3.09590 |
Total Energy | -1645.84666308 | Eh |
Nuclear Repulsion | 1603.93957418 | Eh |
Dispersion correction | -0.015484831 | Eh |