Title: | acetochlor_CONF54_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/266093 |
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 | 1.765717 |
O2 | C17 | 1.417039 |
O2 | C9 | 1.388205 |
O3 | C14 | 1.205449 |
N4 | C9 | 1.455426 |
N4 | C5 | 1.426323 |
N4 | C14 | 1.370746 |
C5 | C7 | 1.401084 |
C5 | C6 | 1.398507 |
C6 | C8 | 1.506600 |
C6 | C10 | 1.392216 |
C7 | C13 | 1.500481 |
C7 | C11 | 1.388851 |
C8 | C15 | 1.528271 |
C8 | H19 | 1.093170 |
C8 | H20 | 1.090235 |
C9 | H21 | 1.092481 |
C9 | H22 | 1.089951 |
C10 | C12 | 1.381301 |
C10 | H23 | 1.083685 |
C11 | C12 | 1.385449 |
C11 | H24 | 1.082850 |
C12 | H25 | 1.082056 |
C13 | H28 | 1.090497 |
C13 | H27 | 1.089051 |
C13 | H26 | 1.088762 |
C14 | C16 | 1.526600 |
C15 | H30 | 1.089934 |
C15 | H29 | 1.089884 |
C15 | H31 | 1.089850 |
C16 | H33 | 1.090463 |
C16 | H32 | 1.089689 |
C17 | C18 | 1.517155 |
C17 | H34 | 1.095116 |
C17 | H35 | 1.091372 |
C18 | H36 | 1.090266 |
C18 | H37 | 1.090110 |
C18 | H38 | 1.088746 |
Value | Units | |
---|---|---|
Total Energy | -1211.02637160 | Eh |
Nuclear Repulsion | 1542.73949163 | Eh |
Electronic Energy | -2753.76586324 | Eh |
One Electron Energy | -4720.78690404 | Eh |
Two Electron Energy | 1967.02104081 | Eh |
Potential Energy | -2418.01549494 | Eh |
Kinetic Energy | 1206.98912334 | Eh |
Virial Ratio | 2.00334489 | |
Dispersion correction | -0.021212437 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -8.67424 | 9.40527 | 0.73103 |
y | 16.69727 | -15.42645 | 1.27083 |
z | 8.01652 | -7.58782 | 0.42870 |
μ [Debye] | 3.88254 |
Total Energy | -1211.0263716 | Eh |
Nuclear Repulsion | 1542.73949163 | Eh |
Dispersion correction | -0.021212437 | Eh |