Title: | pyridate_CONF118_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293219 |
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 | 1.717259 |
S2 | C13 | 1.819898 |
S2 | C15 | 1.748941 |
O3 | C16 | 1.366329 |
O3 | C15 | 1.360248 |
O4 | C15 | 1.189221 |
N5 | C17 | 1.323966 |
N5 | N6 | 1.309071 |
N6 | C25 | 1.309436 |
C7 | C9 | 1.526057 |
C7 | C8 | 1.525515 |
C7 | H27 | 1.096000 |
C7 | H26 | 1.092734 |
C8 | C10 | 1.526807 |
C8 | H28 | 1.096143 |
C8 | H29 | 1.093405 |
C9 | C11 | 1.522446 |
C9 | H30 | 1.093552 |
C9 | H31 | 1.092980 |
C10 | C12 | 1.524183 |
C10 | H33 | 1.095678 |
C10 | H32 | 1.094456 |
C11 | C13 | 1.521273 |
C11 | H35 | 1.095646 |
C11 | H34 | 1.092597 |
C12 | C14 | 1.521557 |
C12 | H36 | 1.095083 |
C12 | H37 | 1.093245 |
C13 | H38 | 1.090512 |
C13 | H39 | 1.090141 |
C14 | H42 | 1.091130 |
C14 | H40 | 1.091043 |
C14 | H41 | 1.090074 |
C16 | C17 | 1.402376 |
C16 | C21 | 1.367352 |
C17 | C18 | 1.474728 |
C18 | C19 | 1.393144 |
C18 | C20 | 1.392340 |
C19 | C22 | 1.386148 |
C19 | H43 | 1.081907 |
C20 | C23 | 1.384272 |
C20 | H44 | 1.081398 |
C21 | C25 | 1.391256 |
C21 | H45 | 1.080903 |
C22 | C24 | 1.386161 |
C22 | H46 | 1.081919 |
C23 | C24 | 1.387456 |
C23 | H47 | 1.081881 |
C24 | H48 | 1.081928 |
Value | Units | |
---|---|---|
Total Energy | -1856.30819934 | Eh |
Nuclear Repulsion | 2501.64163052 | Eh |
Electronic Energy | -4357.94982986 | Eh |
One Electron Energy | -7515.08463310 | Eh |
Two Electron Energy | 3157.13480324 | Eh |
Potential Energy | -3706.96433447 | Eh |
Kinetic Energy | 1850.65613513 | Eh |
Virial Ratio | 2.00305409 | |
Dispersion correction | -0.027665362 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 76.69412 | -74.83604 | 1.85809 |
y | 25.62258 | -26.54924 | -0.92666 |
z | 6.47308 | -6.26478 | 0.20830 |
μ [Debye] | 5.30413 |
Total Energy | -1856.30819934 | Eh |
Nuclear Repulsion | 2501.64163052 | Eh |
Dispersion correction | -0.027665362 | Eh |