Title: | piperalin_CONF282_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254643 |
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 | 1.720503 |
Cl2 | C21 | 1.717186 |
O3 | C14 | 1.434795 |
O3 | C15 | 1.319871 |
O4 | C15 | 1.207054 |
N5 | C6 | 1.464309 |
N5 | C8 | 1.454035 |
N5 | C11 | 1.450478 |
C6 | C12 | 1.531427 |
C6 | C7 | 1.529600 |
C6 | H22 | 1.093811 |
C7 | C9 | 1.522849 |
C7 | H23 | 1.094533 |
C7 | H24 | 1.092943 |
C8 | C10 | 1.519916 |
C8 | H25 | 1.103089 |
C8 | H26 | 1.093398 |
C9 | C10 | 1.521416 |
C9 | H28 | 1.094478 |
C9 | H27 | 1.092728 |
C10 | H30 | 1.094483 |
C10 | H29 | 1.092645 |
C11 | C13 | 1.523470 |
C11 | H31 | 1.102573 |
C11 | H32 | 1.094705 |
C12 | H34 | 1.091587 |
C12 | H35 | 1.091547 |
C12 | H33 | 1.091076 |
C13 | C14 | 1.514084 |
C13 | H36 | 1.093364 |
C13 | H37 | 1.092913 |
C14 | H39 | 1.093004 |
C14 | H38 | 1.092903 |
C15 | C16 | 1.486042 |
C16 | C18 | 1.391374 |
C16 | C17 | 1.390660 |
C17 | C19 | 1.383735 |
C17 | H40 | 1.080872 |
C18 | C20 | 1.381712 |
C18 | H41 | 1.081359 |
C19 | C21 | 1.391599 |
C20 | C21 | 1.386947 |
C20 | H42 | 1.081442 |
CPCM Dielectric | -0.01754590Eh |
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 | -1748.08934556 | Eh |
Nuclear Repulsion | 1839.40665154 | Eh |
Electronic Energy | -3587.49599711 | Eh |
One Electron Energy | -6050.53397990 | Eh |
Two Electron Energy | 2463.03798280 | Eh |
Potential Energy | -3491.09497059 | Eh |
Kinetic Energy | 1743.00562502 | Eh |
Virial Ratio | 2.00291664 | |
Dispersion correction | -0.018417825 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -79.81233 | 78.84352 | -0.96882 |
y | 26.45081 | -25.94320 | 0.50761 |
z | -12.45876 | 12.55027 | 0.09151 |
μ [Debye] | 2.78979 |
Total Energy | -1748.08934556 | Eh |
CPCM Dielectric | -0.0175459 | Eh |
Nuclear Repulsion | 1839.40665154 | Eh |
Dispersion correction | -0.018417825 | Eh |