Title: | pretilachlor_CONF386_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/259908 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C17H26ClNO2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C19 | 1.786948 |
O2 | C18 | 1.406024 |
O2 | C11 | 1.398847 |
O3 | C14 | 1.211721 |
N4 | C8 | 1.464525 |
N4 | C5 | 1.425761 |
N4 | C14 | 1.361259 |
C5 | C7 | 1.403276 |
C5 | C6 | 1.397707 |
C6 | C9 | 1.507339 |
C6 | C12 | 1.393140 |
C7 | C10 | 1.508351 |
C7 | C13 | 1.388383 |
C8 | C11 | 1.509570 |
C8 | H23 | 1.093540 |
C8 | H22 | 1.092817 |
C9 | C16 | 1.526831 |
C9 | H24 | 1.092348 |
C9 | H25 | 1.089443 |
C10 | C17 | 1.523148 |
C10 | H26 | 1.096482 |
C10 | H27 | 1.088053 |
C11 | H28 | 1.100730 |
C11 | H29 | 1.095866 |
C12 | C15 | 1.380464 |
C12 | H30 | 1.083145 |
C13 | C15 | 1.385847 |
C13 | H31 | 1.081923 |
C14 | C19 | 1.521024 |
C15 | H32 | 1.082306 |
C16 | H33 | 1.090480 |
C16 | H35 | 1.089930 |
C16 | H34 | 1.089829 |
C17 | H38 | 1.089610 |
C17 | H36 | 1.089589 |
C17 | H37 | 1.089587 |
C18 | C20 | 1.522590 |
C18 | H40 | 1.101283 |
C18 | H39 | 1.093461 |
C19 | H41 | 1.086734 |
C19 | H42 | 1.086713 |
C20 | C21 | 1.522413 |
C20 | H43 | 1.093196 |
C20 | H44 | 1.091996 |
C21 | H46 | 1.091498 |
C21 | H47 | 1.091355 |
C21 | H45 | 1.089369 |
Value | Units | |
---|---|---|
Total Energy | -1328.96843049 | Eh |
Nuclear Repulsion | 2032.59072319 | Eh |
Electronic Energy | -3361.55915369 | Eh |
One Electron Energy | -5856.26655095 | Eh |
Two Electron Energy | 2494.70739726 | Eh |
Potential Energy | -2653.27275967 | Eh |
Kinetic Energy | 1324.30432918 | Eh |
Virial Ratio | 2.00352193 | |
Dispersion correction | -0.030411707 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 21.50812 | -21.13897 | 0.36914 |
y | 22.15789 | -20.61549 | 1.54240 |
z | -15.76184 | 15.01961 | -0.74224 |
μ [Debye] | 4.45082 |
Total Energy | -1328.96843049 | Eh |
Nuclear Repulsion | 2032.59072319 | Eh |
Dispersion correction | -0.030411707 | Eh |