Title: | cyprodinil_CONF1_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396252 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H15N3 |
Calculation type: | Single point |
Method: | DFT ( wb97x-d3 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
N1 | C7 | 1.331143 |
N1 | C10 | 1.321406 |
N2 | C9 | 1.319338 |
N2 | C10 | 1.338737 |
N3 | C12 | 1.389961 |
N3 | C10 | 1.362291 |
N3 | H27 | 1.007135 |
C4 | C7 | 1.474535 |
C4 | H18 | 1.083321 |
C4 | C5 | 1.506404 |
C4 | C6 | 1.506420 |
C5 | H20 | 1.081907 |
C5 | C6 | 1.484753 |
C5 | H19 | 1.081893 |
C6 | H22 | 1.081894 |
C6 | H21 | 1.081906 |
C7 | C8 | 1.384429 |
C8 | H23 | 1.081188 |
C8 | C9 | 1.393686 |
C9 | C11 | 1.496613 |
C11 | H25 | 1.086900 |
C11 | H24 | 1.090831 |
C11 | H26 | 1.090849 |
C12 | C13 | 1.399222 |
C12 | C14 | 1.395786 |
C13 | C15 | 1.381675 |
C13 | H28 | 1.084421 |
C14 | H29 | 1.076918 |
C14 | C16 | 1.387046 |
C15 | H30 | 1.082111 |
C15 | C17 | 1.387505 |
C16 | C17 | 1.385140 |
C16 | H31 | 1.082471 |
C17 | H32 | 1.081361 |
Value | Units | |
---|---|---|
Total Energy | -706.82896887 | Eh |
Nuclear Repulsion | 1121.77638832 | Eh |
Electronic Energy | -1828.60535718 | Eh |
One Electron Energy | -3182.10191668 | Eh |
Two Electron Energy | 1353.49655950 | Eh |
Potential Energy | -1410.51737105 | Eh |
Kinetic Energy | 703.68840218 | Eh |
Virial Ratio | 2.00446301 | |
Dispersion correction | -0.011806053 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -4.97220 | 4.23015 | -0.74205 |
y | -4.54884 | 4.48428 | -0.06456 |
z | 0.00103 | -0.00108 | -0.00005 |
μ [Debye] | 1.89327 |
Total Energy | -706.82896887 | Eh |
Final Single Point Energy | -706.84077492 | |
Nuclear Repulsion | 1121.77638832 | Eh |
Dispersion correction | -0.011806053 | Eh |