Title: | bitertanol_RR_CONF56_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210648 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C20H23N3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C7 | 1.397508 |
O1 | H37 | 0.963301 |
O2 | C8 | 1.402583 |
O2 | C12 | 1.367714 |
N3 | C8 | 1.444842 |
N3 | C13 | 1.340965 |
N3 | N4 | 1.339326 |
N4 | C16 | 1.310723 |
N5 | C16 | 1.348454 |
N5 | C13 | 1.307411 |
C6 | C7 | 1.545996 |
C6 | C11 | 1.532935 |
C6 | C10 | 1.530936 |
C6 | C9 | 1.530351 |
C7 | C8 | 1.546645 |
C7 | H26 | 1.100310 |
C8 | H27 | 1.096915 |
C9 | H30 | 1.091386 |
C9 | H28 | 1.090546 |
C9 | H29 | 1.090038 |
C10 | H31 | 1.092719 |
C10 | H32 | 1.091550 |
C10 | H33 | 1.088719 |
C11 | H35 | 1.092371 |
C11 | H34 | 1.091395 |
C11 | H36 | 1.088597 |
C12 | C15 | 1.388078 |
C12 | C14 | 1.386443 |
C13 | H38 | 1.079286 |
C14 | C18 | 1.384600 |
C14 | H39 | 1.082363 |
C15 | C19 | 1.384687 |
C15 | H40 | 1.083329 |
C16 | H41 | 1.078835 |
C17 | C20 | 1.475246 |
C17 | C19 | 1.394162 |
C17 | C18 | 1.393940 |
C18 | H42 | 1.082487 |
C19 | H43 | 1.082646 |
C20 | C21 | 1.394326 |
C20 | C22 | 1.394285 |
C21 | C23 | 1.385537 |
C21 | H44 | 1.082919 |
C22 | C24 | 1.385598 |
C22 | H45 | 1.083024 |
C23 | C25 | 1.386971 |
C23 | H46 | 1.082092 |
C24 | C25 | 1.387057 |
C24 | H47 | 1.082070 |
C25 | H48 | 1.081869 |
Value | Units | |
---|---|---|
Total Energy | -1090.75680027 | Eh |
Nuclear Repulsion | 2154.85688377 | Eh |
Electronic Energy | -3245.61368405 | Eh |
One Electron Energy | -5761.89233310 | Eh |
Two Electron Energy | 2516.27864905 | Eh |
Potential Energy | -2176.78878769 | Eh |
Kinetic Energy | 1086.03198742 | Eh |
Virial Ratio | 2.00435053 | |
Dispersion correction | -0.024911756 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -15.44907 | 16.05242 | 0.60335 |
y | -9.68451 | 9.28560 | -0.39891 |
z | 12.85166 | -12.28494 | 0.56672 |
μ [Debye] | 2.33559 |
Total Energy | -1090.75680027 | Eh |
Nuclear Repulsion | 2154.85688377 | Eh |
Dispersion correction | -0.024911756 | Eh |