Title: | flupoxam_CONF11_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/295499 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C19H14ClF5N4O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C19 | 1.733384 |
F2 | C23 | 1.353313 |
F3 | C23 | 1.353081 |
F4 | C27 | 1.330955 |
F5 | C27 | 1.326816 |
F6 | C27 | 1.329742 |
O7 | C16 | 1.412514 |
O7 | C20 | 1.394942 |
O8 | C31 | 1.207697 |
N9 | C13 | 1.412500 |
N9 | C17 | 1.357210 |
N9 | N10 | 1.333455 |
N10 | C24 | 1.308128 |
N11 | C24 | 1.350863 |
N11 | C17 | 1.309140 |
N12 | C31 | 1.349789 |
N12 | H44 | 1.004624 |
N12 | H45 | 1.003703 |
C13 | C18 | 1.387507 |
C13 | C15 | 1.381204 |
C14 | C16 | 1.505935 |
C14 | C15 | 1.390438 |
C14 | C19 | 1.390035 |
C15 | H32 | 1.082184 |
C16 | H34 | 1.093485 |
C16 | H33 | 1.090823 |
C17 | C21 | 1.463547 |
C18 | C22 | 1.380457 |
C18 | H35 | 1.081031 |
C19 | C22 | 1.387571 |
C20 | C23 | 1.525685 |
C20 | H37 | 1.097744 |
C20 | H36 | 1.093506 |
C21 | C26 | 1.392790 |
C21 | C25 | 1.392271 |
C22 | H38 | 1.080547 |
C23 | C27 | 1.541274 |
C24 | C31 | 1.491658 |
C25 | C28 | 1.385091 |
C25 | H39 | 1.081869 |
C26 | C29 | 1.384778 |
C26 | H40 | 1.080780 |
C28 | C30 | 1.387648 |
C28 | H41 | 1.081733 |
C29 | C30 | 1.387454 |
C29 | H42 | 1.081638 |
C30 | H43 | 1.081977 |
Value | Units | |
---|---|---|
Total Energy | -2061.53821428 | Eh |
Nuclear Repulsion | 3470.76071955 | Eh |
Electronic Energy | -5532.29893383 | Eh |
One Electron Energy | -9738.94827842 | Eh |
Two Electron Energy | 4206.64934460 | Eh |
Potential Energy | -4116.48591354 | Eh |
Kinetic Energy | 2054.94769926 | Eh |
Virial Ratio | 2.00320714 | |
Dispersion correction | -0.026641787 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -21.26088 | 22.39645 | 1.13557 |
y | 4.55017 | -4.30615 | 0.24402 |
z | -14.27367 | 12.55082 | -1.72285 |
μ [Debye] | 5.28136 |
Total Energy | -2061.53821428 | Eh |
Nuclear Repulsion | 3470.76071955 | Eh |
Dispersion correction | -0.026641787 | Eh |