Title: | bitertanol_RR_CONF11_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210678 |
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 | 1.397909 |
O1 | H37 | 0.962581 |
O2 | C8 | 1.389546 |
O2 | C12 | 1.362993 |
N3 | C8 | 1.446904 |
N3 | C13 | 1.338795 |
N3 | N4 | 1.336286 |
N4 | C16 | 1.312301 |
N5 | C16 | 1.346708 |
N5 | C13 | 1.309585 |
C6 | C7 | 1.548682 |
C6 | C11 | 1.531629 |
C6 | C9 | 1.530979 |
C6 | C10 | 1.530803 |
C7 | C8 | 1.551423 |
C7 | H26 | 1.095874 |
C8 | H27 | 1.096169 |
C9 | H29 | 1.092064 |
C9 | H30 | 1.091598 |
C9 | H28 | 1.089496 |
C10 | H31 | 1.091556 |
C10 | H33 | 1.091515 |
C10 | H32 | 1.090794 |
C11 | H35 | 1.092402 |
C11 | H34 | 1.091368 |
C11 | H36 | 1.090944 |
C12 | C15 | 1.390468 |
C12 | C14 | 1.389042 |
C13 | H38 | 1.078208 |
C14 | C18 | 1.387721 |
C14 | H39 | 1.081475 |
C15 | C19 | 1.380682 |
C15 | H40 | 1.082194 |
C16 | H41 | 1.078684 |
C17 | C20 | 1.474736 |
C17 | C19 | 1.395594 |
C17 | C18 | 1.390367 |
C18 | H42 | 1.082628 |
C19 | H43 | 1.082659 |
C20 | C21 | 1.394487 |
C20 | C22 | 1.394430 |
C21 | C23 | 1.385585 |
C21 | H44 | 1.082949 |
C22 | C24 | 1.385661 |
C22 | H45 | 1.082977 |
C23 | C25 | 1.387025 |
C23 | H46 | 1.082141 |
C24 | C25 | 1.387029 |
C24 | H47 | 1.082148 |
C25 | H48 | 1.081926 |
Value | Units | |
---|---|---|
Total Energy | -1090.75604252 | Eh |
Nuclear Repulsion | 2136.39481685 | Eh |
Electronic Energy | -3227.15085937 | Eh |
One Electron Energy | -5724.70217946 | Eh |
Two Electron Energy | 2497.55132009 | Eh |
Potential Energy | -2176.77642668 | Eh |
Kinetic Energy | 1086.02038416 | Eh |
Virial Ratio | 2.00436056 | |
Dispersion correction | -0.024402001 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -13.09433 | 13.48689 | 0.39255 |
y | -14.42100 | 13.41035 | -1.01065 |
z | 10.53389 | -9.76609 | 0.76780 |
μ [Debye] | 3.37688 |
Total Energy | -1090.75604252 | Eh |
Nuclear Repulsion | 2136.39481685 | Eh |
Dispersion correction | -0.024402001 | Eh |