Title: | penconazole_CONF2_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207541 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C13H15Cl2N3 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C11 | 1.734999 |
Cl2 | C17 | 1.724221 |
N3 | C8 | 1.440422 |
N3 | C16 | 1.340697 |
N3 | N4 | 1.336203 |
N4 | C18 | 1.311883 |
N5 | C18 | 1.348216 |
N5 | C16 | 1.308494 |
C6 | C8 | 1.538712 |
C6 | C7 | 1.529736 |
C6 | C9 | 1.509540 |
C6 | H19 | 1.093797 |
C7 | C10 | 1.523807 |
C7 | H21 | 1.094554 |
C7 | H20 | 1.092136 |
C8 | H23 | 1.090736 |
C8 | H22 | 1.090343 |
C9 | C11 | 1.393568 |
C9 | C12 | 1.393239 |
C10 | C13 | 1.521692 |
C10 | H24 | 1.094424 |
C10 | H25 | 1.092859 |
C11 | C14 | 1.386666 |
C12 | C15 | 1.383185 |
C12 | H26 | 1.082049 |
C13 | H28 | 1.091091 |
C13 | H27 | 1.091022 |
C13 | H29 | 1.089811 |
C14 | C17 | 1.383220 |
C14 | H30 | 1.080595 |
C15 | C17 | 1.384548 |
C15 | H31 | 1.080608 |
C16 | H32 | 1.079419 |
C18 | H33 | 1.078786 |
Value | Units | |
---|---|---|
Total Energy | -1589.14380855 | Eh |
Nuclear Repulsion | 1571.00012554 | Eh |
Electronic Energy | -3160.14393410 | Eh |
One Electron Energy | -5298.69512436 | Eh |
Two Electron Energy | 2138.55119027 | Eh |
Potential Energy | -3174.03070701 | Eh |
Kinetic Energy | 1584.88689846 | Eh |
Virial Ratio | 2.00268594 | |
Dispersion correction | -0.017953305 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -28.14367 | 27.48962 | -0.65405 |
y | 4.40647 | -3.82563 | 0.58084 |
z | -13.53218 | 14.02110 | 0.48893 |
μ [Debye] | 2.54714 |
Total Energy | -1589.14380855 | Eh |
Nuclear Repulsion | 1571.00012554 | Eh |
Dispersion correction | -0.017953305 | Eh |