Title: | acetochlor_CONF55_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/266092 |
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 | 1.766151 |
O2 | C17 | 1.417875 |
O2 | C9 | 1.385699 |
O3 | C14 | 1.206031 |
N4 | C9 | 1.455102 |
N4 | C5 | 1.426067 |
N4 | C14 | 1.367926 |
C5 | C7 | 1.402652 |
C5 | C6 | 1.395935 |
C6 | C8 | 1.504491 |
C6 | C10 | 1.393938 |
C7 | C13 | 1.501148 |
C7 | C11 | 1.387254 |
C8 | C15 | 1.526419 |
C8 | H19 | 1.093261 |
C8 | H20 | 1.088903 |
C9 | H22 | 1.093806 |
C9 | H21 | 1.091228 |
C10 | C12 | 1.380941 |
C10 | H23 | 1.083608 |
C11 | C12 | 1.386490 |
C11 | H24 | 1.082854 |
C12 | H25 | 1.082051 |
C13 | H27 | 1.091272 |
C13 | H26 | 1.091027 |
C13 | H28 | 1.088593 |
C14 | C16 | 1.526382 |
C15 | H30 | 1.090479 |
C15 | H31 | 1.090383 |
C15 | H29 | 1.087786 |
C16 | H33 | 1.090539 |
C16 | H32 | 1.089838 |
C17 | C18 | 1.515263 |
C17 | H34 | 1.094248 |
C17 | H35 | 1.093325 |
C18 | H38 | 1.090595 |
C18 | H36 | 1.090248 |
C18 | H37 | 1.088266 |
Value | Units | |
---|---|---|
Total Energy | -1211.02555904 | Eh |
Nuclear Repulsion | 1554.81076556 | Eh |
Electronic Energy | -2765.83632460 | Eh |
One Electron Energy | -4745.02622450 | Eh |
Two Electron Energy | 1979.18989991 | Eh |
Potential Energy | -2418.01899137 | Eh |
Kinetic Energy | 1206.99343233 | Eh |
Virial Ratio | 2.00334064 | |
Dispersion correction | -0.022101528 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -8.24351 | 8.96672 | 0.72321 |
y | 18.95031 | -17.73673 | 1.21357 |
z | 4.69594 | -4.21441 | 0.48154 |
μ [Debye] | 3.79372 |
Total Energy | -1211.02555904 | Eh |
Nuclear Repulsion | 1554.81076556 | Eh |
Dispersion correction | -0.022101528 | Eh |