Title: | tetflupyrolimet_CONF12_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293694 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C19H16F4N2O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
F1 | C22 | 1.334553 |
F2 | C22 | 1.337928 |
F3 | C22 | 1.338906 |
F4 | C23 | 1.331634 |
O5 | C12 | 1.214331 |
O6 | C14 | 1.206317 |
N7 | C11 | 1.443710 |
N7 | C15 | 1.437468 |
N7 | C12 | 1.347761 |
N8 | C21 | 1.403759 |
N8 | C14 | 1.360226 |
N8 | H36 | 1.011614 |
C9 | C11 | 1.537655 |
C9 | C10 | 1.533853 |
C9 | C13 | 1.507304 |
C9 | H28 | 1.089628 |
C10 | C14 | 1.533754 |
C10 | C12 | 1.524145 |
C10 | H29 | 1.094265 |
C11 | H30 | 1.095243 |
C11 | H31 | 1.092346 |
C13 | C17 | 1.391597 |
C13 | C16 | 1.389618 |
C15 | H34 | 1.092741 |
C15 | H33 | 1.090749 |
C15 | H32 | 1.086676 |
C16 | C18 | 1.390436 |
C16 | H43 | 1.084173 |
C17 | C19 | 1.384078 |
C17 | H35 | 1.083402 |
C18 | C22 | 1.500193 |
C18 | C20 | 1.386723 |
C19 | C20 | 1.386241 |
C19 | H37 | 1.081550 |
C20 | H38 | 1.080582 |
C21 | C24 | 1.389765 |
C21 | C23 | 1.389325 |
C23 | C25 | 1.380442 |
C24 | C26 | 1.385209 |
C24 | H39 | 1.082997 |
C25 | C27 | 1.386382 |
C25 | H40 | 1.081631 |
C26 | C27 | 1.386184 |
C26 | H41 | 1.081189 |
C27 | H42 | 1.081375 |
Value | Units | |
---|---|---|
Total Energy | -1393.20069830 | Eh |
Nuclear Repulsion | 2466.56870454 | Eh |
Electronic Energy | -3859.76940284 | Eh |
One Electron Energy | -6812.18222999 | Eh |
Two Electron Energy | 2952.41282715 | Eh |
Potential Energy | -2781.01437263 | Eh |
Kinetic Energy | 1387.81367433 | Eh |
Virial Ratio | 2.00388166 | |
Dispersion correction | -0.021128125 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 23.48734 | -23.21339 | 0.27395 |
y | -0.63040 | 0.41472 | -0.21568 |
z | -13.61517 | 12.89986 | -0.71532 |
μ [Debye] | 2.02267 |
Total Energy | -1393.2006983 | Eh |
Nuclear Repulsion | 2466.56870454 | Eh |
Dispersion correction | -0.021128125 | Eh |