Title: | fluxapyroxad_CONF3_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/219693 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C18H12F5N3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
F1 | C22 | 1.370546 |
F2 | C22 | 1.360941 |
F3 | C25 | 1.334101 |
F4 | C26 | 1.334423 |
F5 | C27 | 1.331912 |
O6 | C15 | 1.222616 |
N7 | C11 | 1.409022 |
N7 | C15 | 1.354553 |
N7 | H28 | 1.007840 |
N8 | C24 | 1.446866 |
N8 | C16 | 1.334919 |
N8 | N9 | 1.326014 |
N9 | C14 | 1.317009 |
C10 | C13 | 1.477360 |
C10 | C11 | 1.399913 |
C10 | C17 | 1.393298 |
C11 | C18 | 1.389902 |
C12 | C15 | 1.470283 |
C12 | C14 | 1.414868 |
C12 | C16 | 1.380739 |
C13 | C20 | 1.392389 |
C13 | C19 | 1.391599 |
C14 | C22 | 1.482338 |
C16 | H29 | 1.077877 |
C17 | C21 | 1.386023 |
C17 | H30 | 1.082701 |
C18 | C23 | 1.385716 |
C18 | H31 | 1.082738 |
C19 | C26 | 1.377799 |
C19 | H32 | 1.082054 |
C20 | C25 | 1.377596 |
C20 | H33 | 1.080318 |
C21 | C23 | 1.386960 |
C21 | H35 | 1.081534 |
C22 | H34 | 1.089171 |
C23 | H36 | 1.081590 |
C24 | H39 | 1.088463 |
C24 | H37 | 1.086662 |
C24 | H38 | 1.085584 |
C25 | C27 | 1.382387 |
C26 | C27 | 1.381778 |
CPCM Dielectric | -0.03584375Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
F | 1.7300 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1432.00037670 | Eh |
Nuclear Repulsion | 2548.82547202 | Eh |
Electronic Energy | -3980.82584872 | Eh |
One Electron Energy | -7034.63194300 | Eh |
Two Electron Energy | 3053.80609428 | Eh |
Potential Energy | -2858.68955939 | Eh |
Kinetic Energy | 1426.68918269 | Eh |
Virial Ratio | 2.00372274 | |
Dispersion correction | -0.020537567 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 14.68426 | -12.46479 | 2.21947 |
y | -16.60988 | 15.77634 | -0.83354 |
z | 4.71371 | -4.86551 | -0.15180 |
μ [Debye] | 6.03851 |
Total Energy | -1432.0003767 | Eh |
CPCM Dielectric | -0.03584375 | Eh |
Nuclear Repulsion | 2548.82547202 | Eh |
Dispersion correction | -0.020537567 | Eh |