Title: | pyridate_CONF107_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293227 |
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 | 1.717104 |
S2 | C13 | 1.818854 |
S2 | C15 | 1.747945 |
O3 | C16 | 1.365290 |
O3 | C15 | 1.360284 |
O4 | C15 | 1.189158 |
N5 | C17 | 1.324124 |
N5 | N6 | 1.308355 |
N6 | C25 | 1.309832 |
C7 | C8 | 1.527446 |
C7 | C9 | 1.523896 |
C7 | H27 | 1.095141 |
C7 | H26 | 1.094307 |
C8 | C10 | 1.525736 |
C8 | H29 | 1.096032 |
C8 | H28 | 1.093004 |
C9 | C11 | 1.522187 |
C9 | H31 | 1.096374 |
C9 | H30 | 1.093134 |
C10 | C12 | 1.526405 |
C10 | H33 | 1.096526 |
C10 | H32 | 1.093785 |
C11 | C13 | 1.520563 |
C11 | H35 | 1.095208 |
C11 | H34 | 1.092802 |
C12 | C14 | 1.523374 |
C12 | H37 | 1.094365 |
C12 | H36 | 1.093229 |
C13 | H39 | 1.091895 |
C13 | H38 | 1.089320 |
C14 | H41 | 1.091701 |
C14 | H42 | 1.090290 |
C14 | H40 | 1.090040 |
C16 | C17 | 1.403560 |
C16 | C21 | 1.367831 |
C17 | C18 | 1.474596 |
C18 | C19 | 1.393324 |
C18 | C20 | 1.392844 |
C19 | C22 | 1.386189 |
C19 | H43 | 1.081884 |
C20 | C23 | 1.383983 |
C20 | H44 | 1.081365 |
C21 | C25 | 1.390922 |
C21 | H45 | 1.080973 |
C22 | C24 | 1.386254 |
C22 | H46 | 1.081814 |
C23 | C24 | 1.387859 |
C23 | H47 | 1.081815 |
C24 | H48 | 1.082364 |
Value | Units | |
---|---|---|
Total Energy | -1856.30842192 | Eh |
Nuclear Repulsion | 2482.18034410 | Eh |
Electronic Energy | -4338.48876603 | Eh |
One Electron Energy | -7476.05288185 | Eh |
Two Electron Energy | 3137.56411582 | Eh |
Potential Energy | -3706.95796708 | Eh |
Kinetic Energy | 1850.64954516 | Eh |
Virial Ratio | 2.00305778 | |
Dispersion correction | -0.026667563 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 78.67009 | -76.86056 | 1.80953 |
y | 25.68912 | -26.03587 | -0.34675 |
z | 11.10670 | -10.02117 | 1.08553 |
μ [Debye] | 5.43552 |
Total Energy | -1856.30842192 | Eh |
Nuclear Repulsion | 2482.1803441 | Eh |
Dispersion correction | -0.026667563 | Eh |