Title: | piperalin_CONF26_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254651 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C16H21Cl2NO2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C19 | 1.721353 |
Cl2 | C21 | 1.717038 |
O3 | C14 | 1.439862 |
O3 | C15 | 1.317875 |
O4 | C15 | 1.207268 |
N5 | C6 | 1.462440 |
N5 | C8 | 1.452441 |
N5 | C11 | 1.449725 |
C6 | C12 | 1.531778 |
C6 | C7 | 1.529222 |
C6 | H22 | 1.094730 |
C7 | C9 | 1.523765 |
C7 | H23 | 1.094469 |
C7 | H24 | 1.092938 |
C8 | C10 | 1.520878 |
C8 | H25 | 1.103366 |
C8 | H26 | 1.092132 |
C9 | C10 | 1.522374 |
C9 | H28 | 1.094535 |
C9 | H27 | 1.092646 |
C10 | H30 | 1.094298 |
C10 | H29 | 1.092576 |
C11 | C13 | 1.526243 |
C11 | H32 | 1.101279 |
C11 | H31 | 1.094040 |
C12 | H34 | 1.091698 |
C12 | H33 | 1.091557 |
C12 | H35 | 1.090925 |
C13 | C14 | 1.513290 |
C13 | H36 | 1.093407 |
C13 | H37 | 1.093098 |
C14 | H39 | 1.089900 |
C14 | H38 | 1.088735 |
C15 | C16 | 1.488488 |
C16 | C18 | 1.391462 |
C16 | C17 | 1.390725 |
C17 | C19 | 1.384297 |
C17 | H40 | 1.080898 |
C18 | C20 | 1.381605 |
C18 | H41 | 1.081229 |
C19 | C21 | 1.391714 |
C20 | C21 | 1.386851 |
C20 | H42 | 1.081367 |
CPCM Dielectric | -0.01744485Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1748.08834161 | Eh |
Nuclear Repulsion | 1941.58957913 | Eh |
Electronic Energy | -3689.67792075 | Eh |
One Electron Energy | -6255.75356662 | Eh |
Two Electron Energy | 2566.07564587 | Eh |
Potential Energy | -3491.09495206 | Eh |
Kinetic Energy | 1743.00661045 | Eh |
Virial Ratio | 2.00291550 | |
Dispersion correction | -0.020961938 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -67.68807 | 66.62363 | -1.06443 |
y | 29.16880 | -29.44225 | -0.27345 |
z | -9.79329 | 9.85714 | 0.06385 |
μ [Debye] | 2.79814 |
Total Energy | -1748.08834161 | Eh |
CPCM Dielectric | -0.01744485 | Eh |
Nuclear Repulsion | 1941.58957913 | Eh |
Dispersion correction | -0.020961938 | Eh |