Title: | pyridate_CONF173_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292524 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C19H23ClN2O2S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C25 | 1.717326 |
S2 | C13 | 1.816382 |
S2 | C15 | 1.741323 |
O3 | C16 | 1.368078 |
O3 | C15 | 1.355924 |
O4 | C15 | 1.195931 |
N5 | C17 | 1.323478 |
N5 | N6 | 1.312177 |
N6 | C25 | 1.309578 |
C7 | C9 | 1.527796 |
C7 | C8 | 1.527356 |
C7 | H26 | 1.094471 |
C7 | H27 | 1.094419 |
C8 | C10 | 1.524733 |
C8 | H28 | 1.094506 |
C8 | H29 | 1.093369 |
C9 | C11 | 1.524830 |
C9 | H31 | 1.093969 |
C9 | H30 | 1.093969 |
C10 | C12 | 1.526178 |
C10 | H32 | 1.095681 |
C10 | H33 | 1.093850 |
C11 | C13 | 1.518250 |
C11 | H35 | 1.093454 |
C11 | H34 | 1.091873 |
C12 | C14 | 1.521683 |
C12 | H36 | 1.094885 |
C12 | H37 | 1.093351 |
C13 | H38 | 1.091603 |
C13 | H39 | 1.090332 |
C14 | H40 | 1.092283 |
C14 | H42 | 1.091034 |
C14 | H41 | 1.090909 |
C16 | C17 | 1.403526 |
C16 | C21 | 1.366318 |
C17 | C18 | 1.474488 |
C18 | C20 | 1.394631 |
C18 | C19 | 1.393935 |
C19 | C22 | 1.387779 |
C19 | H43 | 1.082250 |
C20 | C23 | 1.385434 |
C20 | H44 | 1.082141 |
C21 | C25 | 1.388967 |
C21 | H45 | 1.081312 |
C22 | C24 | 1.387381 |
C22 | H46 | 1.081805 |
C23 | C24 | 1.389077 |
C23 | H47 | 1.082390 |
C24 | H48 | 1.082029 |
CPCM Dielectric | -0.02926256Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
S | 2.4900 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1856.32146374 | Eh |
Nuclear Repulsion | 2522.36427433 | Eh |
Electronic Energy | -4378.68573806 | Eh |
One Electron Energy | -7556.96209875 | Eh |
Two Electron Energy | 3178.27636069 | Eh |
Potential Energy | -3706.93364502 | Eh |
Kinetic Energy | 1850.61218128 | Eh |
Virial Ratio | 2.00308508 | |
Dispersion correction | -0.027782955 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 69.74914 | -67.35405 | 2.39509 |
y | 22.49307 | -24.49029 | -1.99722 |
z | 5.99379 | -5.84634 | 0.14745 |
μ [Debye] | 7.93556 |
Total Energy | -1856.32146374 | Eh |
CPCM Dielectric | -0.02926256 | Eh |
Nuclear Repulsion | 2522.36427433 | Eh |
Dispersion correction | -0.027782955 | Eh |