Title: | indaziflam_CONF41_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/294700 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C16H20FN5 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
F1 | C21 | 1.390892 |
N2 | C8 | 1.440049 |
N2 | C17 | 1.340100 |
N2 | H30 | 1.009771 |
N3 | C17 | 1.341319 |
N3 | C19 | 1.320466 |
N4 | C17 | 1.332109 |
N4 | C20 | 1.329756 |
N5 | C20 | 1.345837 |
N5 | C19 | 1.316116 |
N6 | C20 | 1.333101 |
N6 | H41 | 1.005351 |
N6 | H40 | 1.005097 |
C7 | C8 | 1.541229 |
C7 | C9 | 1.537067 |
C7 | C12 | 1.515554 |
C7 | H23 | 1.096735 |
C8 | C10 | 1.509699 |
C8 | H24 | 1.092139 |
C9 | C11 | 1.502368 |
C9 | H25 | 1.095793 |
C9 | H26 | 1.090838 |
C10 | C11 | 1.391181 |
C10 | C13 | 1.382093 |
C11 | C14 | 1.383675 |
C12 | H27 | 1.091821 |
C12 | H28 | 1.090910 |
C12 | H29 | 1.090896 |
C13 | C15 | 1.397500 |
C13 | H31 | 1.085596 |
C14 | C16 | 1.392607 |
C14 | H32 | 1.083540 |
C15 | C18 | 1.500685 |
C15 | C16 | 1.394028 |
C16 | H42 | 1.083739 |
C18 | H35 | 1.091571 |
C18 | H34 | 1.090935 |
C18 | H33 | 1.089337 |
C19 | C21 | 1.505341 |
C21 | C22 | 1.512293 |
C21 | H36 | 1.091208 |
C22 | H37 | 1.090198 |
C22 | H39 | 1.089916 |
C22 | H38 | 1.089681 |
CPCM Dielectric | -0.03240182Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
F | 1.7300 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -995.53368864 | Eh |
Nuclear Repulsion | 1784.08909800 | Eh |
Electronic Energy | -2779.62278664 | Eh |
One Electron Energy | -4898.97120276 | Eh |
Two Electron Energy | 2119.34841612 | Eh |
Potential Energy | -1986.76198490 | Eh |
Kinetic Energy | 991.22829626 | Eh |
Virial Ratio | 2.00434349 | |
Dispersion correction | -0.018281057 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -14.28405 | 13.54003 | -0.74402 |
y | 8.92135 | -8.77694 | 0.14440 |
z | 5.85505 | -4.30761 | 1.54744 |
μ [Debye] | 4.37971 |
Total Energy | -995.53368864 | Eh |
CPCM Dielectric | -0.03240182 | Eh |
Nuclear Repulsion | 1784.089098 | Eh |
Dispersion correction | -0.018281057 | Eh |