Title: | bitertanol_RR_CONF60_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210643 |
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 | 1.393177 |
O1 | H37 | 0.967147 |
O2 | C8 | 1.394147 |
O2 | C12 | 1.358543 |
N3 | C8 | 1.446992 |
N3 | C13 | 1.341475 |
N3 | N4 | 1.338198 |
N4 | C16 | 1.309796 |
N5 | C16 | 1.348385 |
N5 | C13 | 1.306609 |
C6 | C7 | 1.553383 |
C6 | C11 | 1.533249 |
C6 | C9 | 1.530599 |
C6 | C10 | 1.530461 |
C7 | C8 | 1.539057 |
C7 | H26 | 1.098157 |
C8 | H27 | 1.094163 |
C9 | H30 | 1.093204 |
C9 | H28 | 1.092314 |
C9 | H29 | 1.090989 |
C10 | H33 | 1.091661 |
C10 | H32 | 1.090098 |
C10 | H31 | 1.089900 |
C11 | H36 | 1.092514 |
C11 | H35 | 1.091388 |
C11 | H34 | 1.089044 |
C12 | C14 | 1.390813 |
C12 | C15 | 1.389076 |
C13 | H38 | 1.079116 |
C14 | C18 | 1.380700 |
C14 | H39 | 1.081901 |
C15 | C19 | 1.387215 |
C15 | H40 | 1.081687 |
C16 | H41 | 1.078400 |
C17 | C20 | 1.474658 |
C17 | C18 | 1.395647 |
C17 | C19 | 1.390296 |
C18 | H42 | 1.082719 |
C19 | H43 | 1.082763 |
C20 | C21 | 1.394481 |
C20 | C22 | 1.394475 |
C21 | C23 | 1.385693 |
C21 | H44 | 1.082999 |
C22 | C24 | 1.385617 |
C22 | H45 | 1.082989 |
C23 | C25 | 1.387003 |
C23 | H46 | 1.082175 |
C24 | C25 | 1.387067 |
C24 | H47 | 1.082133 |
C25 | H48 | 1.081893 |
Value | Units | |
---|---|---|
Total Energy | -1090.75555102 | Eh |
Nuclear Repulsion | 2143.60170144 | Eh |
Electronic Energy | -3234.35725246 | Eh |
One Electron Energy | -5739.12469642 | Eh |
Two Electron Energy | 2504.76744396 | Eh |
Potential Energy | -2176.78280000 | Eh |
Kinetic Energy | 1086.02724898 | Eh |
Virial Ratio | 2.00435376 | |
Dispersion correction | -0.024743703 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -19.72580 | 19.94566 | 0.21986 |
y | -4.33379 | 4.25697 | -0.07682 |
z | 9.18514 | -8.21185 | 0.97329 |
μ [Debye] | 2.54374 |
Total Energy | -1090.75555102 | Eh |
Nuclear Repulsion | 2143.60170144 | Eh |
Dispersion correction | -0.024743703 | Eh |