Title: | pyridate_CONF19_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292511 |
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 | 1.717633 |
S2 | C13 | 1.817405 |
S2 | C15 | 1.742752 |
O3 | C16 | 1.367827 |
O3 | C15 | 1.355468 |
O4 | C15 | 1.195759 |
N5 | C17 | 1.323337 |
N5 | N6 | 1.311759 |
N6 | C25 | 1.309241 |
C7 | C9 | 1.527357 |
C7 | C8 | 1.523755 |
C7 | H26 | 1.094839 |
C7 | H27 | 1.094383 |
C8 | C10 | 1.523906 |
C8 | H29 | 1.095228 |
C8 | H28 | 1.094467 |
C9 | C11 | 1.526306 |
C9 | H30 | 1.094174 |
C9 | H31 | 1.093787 |
C10 | C12 | 1.525857 |
C10 | H32 | 1.095719 |
C10 | H33 | 1.094531 |
C11 | C13 | 1.520335 |
C11 | H35 | 1.092161 |
C11 | H34 | 1.092117 |
C12 | C14 | 1.522303 |
C12 | H36 | 1.095194 |
C12 | H37 | 1.093142 |
C13 | H38 | 1.091299 |
C13 | H39 | 1.089512 |
C14 | H40 | 1.092057 |
C14 | H41 | 1.090993 |
C14 | H42 | 1.090801 |
C16 | C17 | 1.404047 |
C16 | C21 | 1.366852 |
C17 | C18 | 1.474125 |
C18 | C20 | 1.394127 |
C18 | C19 | 1.393713 |
C19 | C22 | 1.387521 |
C19 | H43 | 1.082569 |
C20 | C23 | 1.385531 |
C20 | H44 | 1.082345 |
C21 | C25 | 1.388980 |
C21 | H45 | 1.081415 |
C22 | C24 | 1.388034 |
C22 | H46 | 1.081845 |
C23 | C24 | 1.389039 |
C23 | H47 | 1.082000 |
C24 | H48 | 1.082123 |
CPCM Dielectric | -0.02922667Eh |
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 | -1856.32158756 | Eh |
Nuclear Repulsion | 2550.02861605 | Eh |
Electronic Energy | -4406.35020361 | Eh |
One Electron Energy | -7612.41958626 | Eh |
Two Electron Energy | 3206.06938265 | Eh |
Potential Energy | -3706.93353086 | Eh |
Kinetic Energy | 1850.61194330 | Eh |
Virial Ratio | 2.00308527 | |
Dispersion correction | -0.028782825 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 65.20818 | -62.87998 | 2.32819 |
y | 20.06445 | -22.12692 | -2.06247 |
z | 4.44585 | -4.31002 | 0.13583 |
μ [Debye] | 7.91342 |
Total Energy | -1856.32158756 | Eh |
CPCM Dielectric | -0.02922667 | Eh |
Nuclear Repulsion | 2550.02861605 | Eh |
Dispersion correction | -0.028782825 | Eh |