Title: | acetochlor_CONF147_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/266135 |
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 | 1.792506 |
O2 | C17 | 1.407755 |
O2 | C9 | 1.402007 |
O3 | C14 | 1.206407 |
N4 | C9 | 1.433367 |
N4 | C5 | 1.429829 |
N4 | C14 | 1.368795 |
C5 | C7 | 1.398124 |
C5 | C6 | 1.395085 |
C6 | C8 | 1.505819 |
C6 | C10 | 1.392471 |
C7 | C13 | 1.499399 |
C7 | C11 | 1.388848 |
C8 | C15 | 1.527674 |
C8 | H20 | 1.092602 |
C8 | H19 | 1.090148 |
C9 | H22 | 1.098438 |
C9 | H21 | 1.095949 |
C10 | C12 | 1.381500 |
C10 | H23 | 1.083796 |
C11 | C12 | 1.385554 |
C11 | H24 | 1.082927 |
C12 | H25 | 1.082159 |
C13 | H27 | 1.091117 |
C13 | H26 | 1.089214 |
C13 | H28 | 1.088046 |
C14 | C16 | 1.520670 |
C15 | H29 | 1.090616 |
C15 | H30 | 1.090331 |
C15 | H31 | 1.090234 |
C16 | H33 | 1.087266 |
C16 | H32 | 1.086233 |
C17 | C18 | 1.511265 |
C17 | H34 | 1.099925 |
C17 | H35 | 1.099402 |
C18 | H38 | 1.089820 |
C18 | H36 | 1.089704 |
C18 | H37 | 1.089616 |
Value | Units | |
---|---|---|
Total Energy | -1211.02602064 | Eh |
Nuclear Repulsion | 1538.89464696 | Eh |
Electronic Energy | -2749.92066760 | Eh |
One Electron Energy | -4713.30780463 | Eh |
Two Electron Energy | 1963.38713703 | Eh |
Potential Energy | -2418.01378975 | Eh |
Kinetic Energy | 1206.98776912 | Eh |
Virial Ratio | 2.00334573 | |
Dispersion correction | -0.020048243 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -10.35948 | 8.98102 | -1.37846 |
y | 14.50287 | -13.64896 | 0.85392 |
z | -7.80402 | 7.73123 | -0.07279 |
μ [Debye] | 4.12573 |
Total Energy | -1211.02602064 | Eh |
Nuclear Repulsion | 1538.89464696 | Eh |
Dispersion correction | -0.020048243 | Eh |