Title: | acetochlor_CONF34_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/266105 |
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 | 1.786371 |
O2 | C17 | 1.415756 |
O2 | C9 | 1.386968 |
O3 | C14 | 1.210509 |
N4 | C9 | 1.457484 |
N4 | C5 | 1.427704 |
N4 | C14 | 1.366205 |
C5 | C7 | 1.401835 |
C5 | C6 | 1.397555 |
C6 | C8 | 1.507118 |
C6 | C10 | 1.394189 |
C7 | C13 | 1.502035 |
C7 | C11 | 1.387591 |
C8 | C15 | 1.523577 |
C8 | H20 | 1.093279 |
C8 | H19 | 1.087578 |
C9 | H22 | 1.092183 |
C9 | H21 | 1.090550 |
C10 | C12 | 1.381796 |
C10 | H23 | 1.081528 |
C11 | C12 | 1.384966 |
C11 | H24 | 1.082860 |
C12 | H25 | 1.082110 |
C13 | H26 | 1.091991 |
C13 | H28 | 1.091190 |
C13 | H27 | 1.088825 |
C14 | C16 | 1.522527 |
C15 | H29 | 1.089907 |
C15 | H31 | 1.089784 |
C15 | H30 | 1.089657 |
C16 | H33 | 1.087104 |
C16 | H32 | 1.086859 |
C17 | C18 | 1.517730 |
C17 | H35 | 1.095683 |
C17 | H34 | 1.091156 |
C18 | H36 | 1.090293 |
C18 | H38 | 1.090051 |
C18 | H37 | 1.089074 |
Value | Units | |
---|---|---|
Total Energy | -1211.02586310 | Eh |
Nuclear Repulsion | 1575.13468167 | Eh |
Electronic Energy | -2786.16054477 | Eh |
One Electron Energy | -4785.77350666 | Eh |
Two Electron Energy | 1999.61296189 | Eh |
Potential Energy | -2418.00778660 | Eh |
Kinetic Energy | 1206.98192350 | Eh |
Virial Ratio | 2.00335046 | |
Dispersion correction | -0.022287176 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -7.08081 | 7.87114 | 0.79033 |
y | 7.38638 | -7.00166 | 0.38472 |
z | 8.03912 | -7.46495 | 0.57417 |
μ [Debye] | 2.66866 |
Total Energy | -1211.0258631 | Eh |
Nuclear Repulsion | 1575.13468167 | Eh |
Dispersion correction | -0.022287176 | Eh |