Title: | bitertanol_RS_CONF14_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210417 |
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 | 1.408564 |
O1 | H37 | 0.962930 |
O2 | C8 | 1.404564 |
O2 | C12 | 1.362311 |
N3 | C8 | 1.445347 |
N3 | N4 | 1.337761 |
N3 | C13 | 1.336139 |
N4 | C16 | 1.307365 |
N5 | C16 | 1.348331 |
N5 | C13 | 1.309735 |
C6 | C7 | 1.545542 |
C6 | C11 | 1.534301 |
C6 | C9 | 1.532654 |
C6 | C10 | 1.529441 |
C7 | C8 | 1.542229 |
C7 | H26 | 1.101407 |
C8 | H27 | 1.092998 |
C9 | H29 | 1.092197 |
C9 | H28 | 1.091475 |
C9 | H30 | 1.088965 |
C10 | H32 | 1.091880 |
C10 | H33 | 1.091509 |
C10 | H31 | 1.090607 |
C11 | H36 | 1.092678 |
C11 | H35 | 1.091149 |
C11 | H34 | 1.088673 |
C12 | C14 | 1.392031 |
C12 | C15 | 1.388758 |
C13 | H38 | 1.078488 |
C14 | C18 | 1.381282 |
C14 | H39 | 1.082514 |
C15 | C19 | 1.388323 |
C15 | H40 | 1.080670 |
C16 | H41 | 1.078376 |
C17 | C20 | 1.475916 |
C17 | C18 | 1.397355 |
C17 | C19 | 1.392182 |
C18 | H42 | 1.082404 |
C19 | H43 | 1.082426 |
C20 | C21 | 1.396707 |
C20 | C22 | 1.396621 |
C21 | C23 | 1.386857 |
C21 | H44 | 1.082916 |
C22 | C24 | 1.386839 |
C22 | H45 | 1.082861 |
C23 | C25 | 1.388510 |
C23 | H46 | 1.082132 |
C24 | C25 | 1.388394 |
C24 | H47 | 1.082153 |
C25 | H48 | 1.081952 |
CPCM Dielectric | -0.03289738Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1090.77563670 | Eh |
Nuclear Repulsion | 2134.29522841 | Eh |
Electronic Energy | -3225.07086511 | Eh |
One Electron Energy | -5721.13820596 | Eh |
Two Electron Energy | 2496.06734085 | Eh |
Potential Energy | -2176.77999902 | Eh |
Kinetic Energy | 1086.00436232 | Eh |
Virial Ratio | 2.00439342 | |
Dispersion correction | -0.024373022 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 19.86732 | -19.93361 | -0.06629 |
y | 6.10518 | -5.36165 | 0.74353 |
z | -4.89487 | 5.38566 | 0.49079 |
μ [Debye] | 2.27076 |
Total Energy | -1090.7756367 | Eh |
CPCM Dielectric | -0.03289738 | Eh |
Nuclear Repulsion | 2134.29522841 | Eh |
Dispersion correction | -0.024373022 | Eh |