Title: | acetochlor_CONF13_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/266141 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H20ClNO2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C16 | 1.785693 |
O2 | C17 | 1.417988 |
O2 | C9 | 1.383749 |
O3 | C14 | 1.211086 |
N4 | C9 | 1.458550 |
N4 | C5 | 1.427037 |
N4 | C14 | 1.364408 |
C5 | C7 | 1.403533 |
C5 | C6 | 1.394981 |
C6 | C8 | 1.503083 |
C6 | C10 | 1.394905 |
C7 | C13 | 1.501653 |
C7 | C11 | 1.386558 |
C8 | C15 | 1.526689 |
C8 | H19 | 1.092693 |
C8 | H20 | 1.086290 |
C9 | H22 | 1.094257 |
C9 | H21 | 1.090951 |
C10 | C12 | 1.380240 |
C10 | H23 | 1.083514 |
C11 | C12 | 1.386930 |
C11 | H24 | 1.082908 |
C12 | H25 | 1.082052 |
C13 | H26 | 1.092255 |
C13 | H28 | 1.090765 |
C13 | H27 | 1.088767 |
C14 | C16 | 1.520936 |
C15 | H30 | 1.090737 |
C15 | H29 | 1.090638 |
C15 | H31 | 1.088064 |
C16 | H33 | 1.087302 |
C16 | H32 | 1.086892 |
C17 | C18 | 1.515527 |
C17 | H34 | 1.094067 |
C17 | H35 | 1.093190 |
C18 | H37 | 1.090894 |
C18 | H38 | 1.090354 |
C18 | H36 | 1.088905 |
Value | Units | |
---|---|---|
Total Energy | -1211.02556127 | Eh |
Nuclear Repulsion | 1586.82343015 | Eh |
Electronic Energy | -2797.84899142 | Eh |
One Electron Energy | -4809.25273676 | Eh |
Two Electron Energy | 2011.40374534 | Eh |
Potential Energy | -2418.01992840 | Eh |
Kinetic Energy | 1206.99436713 | Eh |
Virial Ratio | 2.00333986 | |
Dispersion correction | -0.023358155 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -7.03132 | 7.86412 | 0.83280 |
y | 11.09111 | -10.68741 | 0.40369 |
z | 6.94566 | -6.35452 | 0.59114 |
μ [Debye] | 2.79133 |
Total Energy | -1211.02556127 | Eh |
Nuclear Repulsion | 1586.82343015 | Eh |
Dispersion correction | -0.023358155 | Eh |