Title: | cyprodinil_CONF6_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271159 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H15N3 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
N1 | C10 | 1.335745 |
N1 | C7 | 1.328053 |
N2 | C9 | 1.332270 |
N2 | C10 | 1.326170 |
N3 | C12 | 1.389654 |
N3 | C10 | 1.363713 |
N3 | H27 | 1.009459 |
C4 | C5 | 1.508687 |
C4 | C6 | 1.508660 |
C4 | C7 | 1.473986 |
C4 | H18 | 1.082297 |
C5 | C6 | 1.484487 |
C5 | H19 | 1.082556 |
C5 | H20 | 1.081791 |
C6 | H22 | 1.082560 |
C6 | H21 | 1.081790 |
C7 | C8 | 1.393244 |
C8 | C9 | 1.383568 |
C8 | H23 | 1.081145 |
C9 | C11 | 1.493614 |
C11 | H26 | 1.090673 |
C11 | H24 | 1.090475 |
C11 | H25 | 1.087359 |
C12 | C14 | 1.401540 |
C12 | C13 | 1.396925 |
C13 | C15 | 1.389362 |
C13 | H28 | 1.076764 |
C14 | C16 | 1.382160 |
C14 | H29 | 1.083899 |
C15 | C17 | 1.385602 |
C15 | H30 | 1.082549 |
C16 | C17 | 1.389596 |
C16 | H31 | 1.082186 |
C17 | H32 | 1.081535 |
CPCM Dielectric | -0.02151012Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -706.83822882 | Eh |
Nuclear Repulsion | 1100.94074197 | Eh |
Electronic Energy | -1807.77897079 | Eh |
One Electron Energy | -3141.13278347 | Eh |
Two Electron Energy | 1333.35381267 | Eh |
Potential Energy | -1410.50158583 | Eh |
Kinetic Energy | 703.66335701 | Eh |
Virial Ratio | 2.00451192 | |
Dispersion correction | -0.011106086 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -9.63573 | 8.29013 | -1.34560 |
y | 0.82214 | -1.15500 | -0.33287 |
z | -0.05556 | 0.04727 | -0.00829 |
μ [Debye] | 3.52340 |
Total Energy | -706.83822882 | Eh |
CPCM Dielectric | -0.02151012 | Eh |
Nuclear Repulsion | 1100.94074197 | Eh |
Dispersion correction | -0.011106086 | Eh |