Title: | acetochlor_CONF14_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/266140 |
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 | 1.785992 |
O2 | C17 | 1.417769 |
O2 | C9 | 1.386651 |
O3 | C14 | 1.211260 |
N4 | C9 | 1.455967 |
N4 | C5 | 1.426697 |
N4 | C14 | 1.363564 |
C5 | C7 | 1.401897 |
C5 | C6 | 1.396584 |
C6 | C8 | 1.505669 |
C6 | C10 | 1.393095 |
C7 | C13 | 1.500671 |
C7 | C11 | 1.387950 |
C8 | C15 | 1.527959 |
C8 | H19 | 1.092324 |
C8 | H20 | 1.089073 |
C9 | H21 | 1.094182 |
C9 | H22 | 1.090272 |
C10 | C12 | 1.380741 |
C10 | H23 | 1.083608 |
C11 | C12 | 1.386155 |
C11 | H24 | 1.082768 |
C12 | H25 | 1.082090 |
C13 | H28 | 1.092429 |
C13 | H26 | 1.088771 |
C13 | H27 | 1.088509 |
C14 | C16 | 1.520931 |
C15 | H30 | 1.090351 |
C15 | H29 | 1.090134 |
C15 | H31 | 1.090110 |
C16 | H33 | 1.087167 |
C16 | H32 | 1.086738 |
C17 | C18 | 1.515324 |
C17 | H35 | 1.094178 |
C17 | H34 | 1.094135 |
C18 | H38 | 1.090873 |
C18 | H37 | 1.090442 |
C18 | H36 | 1.088453 |
Value | Units | |
---|---|---|
Total Energy | -1211.02503911 | Eh |
Nuclear Repulsion | 1569.26675825 | Eh |
Electronic Energy | -2780.29179736 | Eh |
One Electron Energy | -4774.05805157 | Eh |
Two Electron Energy | 1993.76625420 | Eh |
Potential Energy | -2418.01103244 | Eh |
Kinetic Energy | 1206.98599332 | Eh |
Virial Ratio | 2.00334639 | |
Dispersion correction | -0.022266917 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -9.21561 | 9.72566 | 0.51005 |
y | 9.06207 | -8.52328 | 0.53879 |
z | 11.93588 | -11.42064 | 0.51524 |
μ [Debye] | 2.29596 |
Total Energy | -1211.02503911 | Eh |
Nuclear Repulsion | 1569.26675825 | Eh |
Dispersion correction | -0.022266917 | Eh |