Title: | triaziflam_CONF326_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293853 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C17H24FN5O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
F1 | C10 | 1.395683 |
O2 | C9 | 1.414878 |
O2 | C14 | 1.354277 |
N3 | C8 | 1.447679 |
N3 | C13 | 1.340272 |
N3 | H28 | 1.009136 |
N4 | C13 | 1.338421 |
N4 | C12 | 1.322571 |
N5 | C22 | 1.346813 |
N5 | C12 | 1.314599 |
N6 | C13 | 1.333022 |
N6 | C22 | 1.328321 |
N7 | C22 | 1.333302 |
N7 | H46 | 1.005206 |
N7 | H45 | 1.004894 |
C8 | C9 | 1.526973 |
C8 | C11 | 1.519440 |
C8 | H25 | 1.090212 |
C9 | H27 | 1.096648 |
C9 | H26 | 1.095554 |
C10 | C16 | 1.518797 |
C10 | C15 | 1.517822 |
C10 | C12 | 1.515707 |
C11 | H30 | 1.092233 |
C11 | H29 | 1.089668 |
C11 | H31 | 1.088460 |
C14 | C18 | 1.397331 |
C14 | C17 | 1.387551 |
C15 | H32 | 1.090595 |
C15 | H33 | 1.090070 |
C15 | H34 | 1.087082 |
C16 | H35 | 1.090938 |
C16 | H37 | 1.090443 |
C16 | H36 | 1.087815 |
C17 | C19 | 1.398565 |
C17 | H47 | 1.082840 |
C18 | C20 | 1.384173 |
C18 | H38 | 1.083865 |
C19 | C23 | 1.500475 |
C19 | C21 | 1.385856 |
C20 | C24 | 1.499948 |
C20 | C21 | 1.397762 |
C21 | H39 | 1.084401 |
C23 | H41 | 1.091200 |
C23 | H40 | 1.090987 |
C23 | H42 | 1.089040 |
C24 | H44 | 1.090996 |
C24 | H48 | 1.090971 |
C24 | H43 | 1.088904 |
CPCM Dielectric | -0.03771012Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
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 | -1111.28618859 | Eh |
Nuclear Repulsion | 2038.93325198 | Eh |
Electronic Energy | -3150.21944057 | Eh |
One Electron Energy | -5564.86753277 | Eh |
Two Electron Energy | 2414.64809220 | Eh |
Potential Energy | -2217.72918185 | Eh |
Kinetic Energy | 1106.44299327 | Eh |
Virial Ratio | 2.00437727 | |
Dispersion correction | -0.020129705 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -12.69341 | 11.39894 | -1.29447 |
y | 22.88325 | -22.72789 | 0.15536 |
z | 1.82274 | -3.03563 | -1.21288 |
μ [Debye] | 4.52617 |
Total Energy | -1111.28618859 | Eh |
CPCM Dielectric | -0.03771012 | Eh |
Nuclear Repulsion | 2038.93325198 | Eh |
Dispersion correction | -0.020129705 | Eh |