Title: | pyridate_CONF94_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292299 |
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 | 1.717581 |
S2 | C13 | 1.818538 |
S2 | C15 | 1.742932 |
O3 | C16 | 1.368270 |
O3 | C15 | 1.355558 |
O4 | C15 | 1.195981 |
N5 | C17 | 1.322770 |
N5 | N6 | 1.312648 |
N6 | C25 | 1.309422 |
C7 | C9 | 1.527635 |
C7 | C8 | 1.525360 |
C7 | H27 | 1.094887 |
C7 | H26 | 1.093407 |
C8 | C10 | 1.525940 |
C8 | H28 | 1.096532 |
C8 | H29 | 1.092555 |
C9 | C11 | 1.526595 |
C9 | H31 | 1.094144 |
C9 | H30 | 1.093888 |
C10 | C12 | 1.523882 |
C10 | H33 | 1.095796 |
C10 | H32 | 1.094890 |
C11 | C13 | 1.520391 |
C11 | H35 | 1.092264 |
C11 | H34 | 1.092115 |
C12 | C14 | 1.520910 |
C12 | H36 | 1.094484 |
C12 | H37 | 1.093333 |
C13 | H39 | 1.091055 |
C13 | H38 | 1.089116 |
C14 | H42 | 1.091907 |
C14 | H40 | 1.091685 |
C14 | H41 | 1.090843 |
C16 | C17 | 1.404124 |
C16 | C21 | 1.366549 |
C17 | C18 | 1.474276 |
C18 | C19 | 1.394055 |
C18 | C20 | 1.393806 |
C19 | C22 | 1.385829 |
C19 | H43 | 1.082353 |
C20 | C23 | 1.387345 |
C20 | H44 | 1.082409 |
C21 | C25 | 1.389680 |
C21 | H45 | 1.081476 |
C22 | C24 | 1.389089 |
C22 | H46 | 1.082108 |
C23 | C24 | 1.387904 |
C23 | H47 | 1.081910 |
C24 | H48 | 1.082027 |
CPCM Dielectric | -0.02920500Eh |
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 | -1856.32081278 | Eh |
Nuclear Repulsion | 2519.35461285 | Eh |
Electronic Energy | -4375.67542563 | Eh |
One Electron Energy | -7551.07710851 | Eh |
Two Electron Energy | 3175.40168288 | Eh |
Potential Energy | -3706.92862964 | Eh |
Kinetic Energy | 1850.60781686 | Eh |
Virial Ratio | 2.00308709 | |
Dispersion correction | -0.027603347 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 69.03885 | -66.72958 | 2.30927 |
y | 22.56066 | -24.45312 | -1.89246 |
z | 2.96494 | -1.99267 | 0.97227 |
μ [Debye] | 7.98118 |
Total Energy | -1856.32081278 | Eh |
CPCM Dielectric | -0.029205 | Eh |
Nuclear Repulsion | 2519.35461285 | Eh |
Dispersion correction | -0.027603347 | Eh |