Title: | pyridate_CONF63_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292337 |
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 | 1.717336 |
S2 | C13 | 1.822437 |
S2 | C15 | 1.741906 |
O3 | C16 | 1.369566 |
O3 | C15 | 1.355207 |
O4 | C15 | 1.195764 |
N5 | C17 | 1.325493 |
N5 | N6 | 1.310489 |
N6 | C25 | 1.309337 |
C7 | C8 | 1.524909 |
C7 | C9 | 1.524038 |
C7 | H27 | 1.095037 |
C7 | H26 | 1.091716 |
C8 | C10 | 1.525898 |
C8 | H28 | 1.095387 |
C8 | H29 | 1.094221 |
C9 | C11 | 1.522343 |
C9 | H31 | 1.096389 |
C9 | H30 | 1.093665 |
C10 | C12 | 1.524879 |
C10 | H33 | 1.095669 |
C10 | H32 | 1.094652 |
C11 | C13 | 1.521305 |
C11 | H35 | 1.094316 |
C11 | H34 | 1.092524 |
C12 | C14 | 1.520771 |
C12 | H36 | 1.094544 |
C12 | H37 | 1.093118 |
C13 | H38 | 1.089988 |
C13 | H39 | 1.089203 |
C14 | H40 | 1.091689 |
C14 | H41 | 1.091633 |
C14 | H42 | 1.090653 |
C16 | C17 | 1.403344 |
C16 | C21 | 1.366254 |
C17 | C18 | 1.474374 |
C18 | C19 | 1.395872 |
C18 | C20 | 1.395437 |
C19 | C22 | 1.385166 |
C19 | H43 | 1.081609 |
C20 | C23 | 1.387496 |
C20 | H44 | 1.081239 |
C21 | C25 | 1.388584 |
C21 | H45 | 1.081300 |
C22 | C24 | 1.388497 |
C22 | H46 | 1.081901 |
C23 | C24 | 1.387240 |
C23 | H47 | 1.081785 |
C24 | H48 | 1.081994 |
CPCM Dielectric | -0.02865956Eh |
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 | -1856.32103296 | Eh |
Nuclear Repulsion | 2568.28783704 | Eh |
Electronic Energy | -4424.60887000 | Eh |
One Electron Energy | -7649.30899245 | Eh |
Two Electron Energy | 3224.70012245 | Eh |
Potential Energy | -3706.93114630 | Eh |
Kinetic Energy | 1850.61011334 | Eh |
Virial Ratio | 2.00308597 | |
Dispersion correction | -0.028231360 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 56.54376 | -54.31049 | 2.23327 |
y | 17.38825 | -19.61694 | -2.22868 |
z | 7.17239 | -6.86068 | 0.31171 |
μ [Debye] | 8.05861 |
Total Energy | -1856.32103296 | Eh |
CPCM Dielectric | -0.02865956 | Eh |
Nuclear Repulsion | 2568.28783704 | Eh |
Dispersion correction | -0.028231360 | Eh |