Title: | acetochlor_CONF4_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/266100 |
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 | 1.784796 |
O2 | C17 | 1.414014 |
O2 | C9 | 1.388156 |
O3 | C14 | 1.210200 |
N4 | C9 | 1.455038 |
N4 | C5 | 1.426296 |
N4 | C14 | 1.367610 |
C5 | C7 | 1.401106 |
C5 | C6 | 1.398044 |
C6 | C8 | 1.505853 |
C6 | C10 | 1.391893 |
C7 | C13 | 1.500732 |
C7 | C11 | 1.388555 |
C8 | C15 | 1.527015 |
C8 | H19 | 1.093404 |
C8 | H20 | 1.089344 |
C9 | H22 | 1.093819 |
C9 | H21 | 1.089424 |
C10 | C12 | 1.381770 |
C10 | H23 | 1.083710 |
C11 | C12 | 1.384178 |
C11 | H24 | 1.083006 |
C12 | H25 | 1.082050 |
C13 | H26 | 1.093248 |
C13 | H28 | 1.089415 |
C13 | H27 | 1.087862 |
C14 | C16 | 1.522159 |
C15 | H29 | 1.090522 |
C15 | H30 | 1.090119 |
C15 | H31 | 1.088148 |
C16 | H32 | 1.087144 |
C16 | H33 | 1.086498 |
C17 | C18 | 1.511830 |
C17 | H35 | 1.096750 |
C17 | H34 | 1.096285 |
C18 | H36 | 1.090046 |
C18 | H37 | 1.090000 |
C18 | H38 | 1.089721 |
Value | Units | |
---|---|---|
Total Energy | -1211.02796682 | Eh |
Nuclear Repulsion | 1572.06783336 | Eh |
Electronic Energy | -2783.09580018 | Eh |
One Electron Energy | -4779.57207805 | Eh |
Two Electron Energy | 1996.47627787 | Eh |
Potential Energy | -2418.01770846 | Eh |
Kinetic Energy | 1206.98974164 | Eh |
Virial Ratio | 2.00334570 | |
Dispersion correction | -0.022353571 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -16.25590 | 16.52062 | 0.26472 |
y | 17.31644 | -16.38013 | 0.93631 |
z | 2.21623 | -2.28035 | -0.06411 |
μ [Debye] | 2.47857 |
Total Energy | -1211.02796682 | Eh |
Nuclear Repulsion | 1572.06783336 | Eh |
Dispersion correction | -0.022353571 | Eh |