Title: | tebuconazole_CONF1_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206429 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C16H22ClN3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C21 | 1.735389 |
O2 | C6 | 1.412228 |
O2 | H37 | 0.968631 |
N3 | C9 | 1.447694 |
N3 | N4 | 1.338828 |
N3 | C15 | 1.331660 |
N4 | C18 | 1.309987 |
N5 | C18 | 1.343493 |
N5 | C15 | 1.313194 |
C6 | C7 | 1.565523 |
C6 | C8 | 1.557552 |
C6 | C9 | 1.544215 |
C7 | C10 | 1.534062 |
C7 | C11 | 1.533076 |
C7 | C12 | 1.532339 |
C8 | C13 | 1.532201 |
C8 | H23 | 1.093617 |
C8 | H22 | 1.089784 |
C9 | H24 | 1.089525 |
C9 | H25 | 1.087885 |
C10 | H26 | 1.091766 |
C10 | H28 | 1.091002 |
C10 | H27 | 1.088932 |
C11 | H30 | 1.091981 |
C11 | H31 | 1.090807 |
C11 | H29 | 1.090208 |
C12 | H32 | 1.091424 |
C12 | H34 | 1.091248 |
C12 | H33 | 1.090914 |
C13 | C14 | 1.505540 |
C13 | H36 | 1.093154 |
C13 | H35 | 1.090182 |
C14 | C16 | 1.393929 |
C14 | C17 | 1.391489 |
C15 | H38 | 1.078475 |
C16 | C19 | 1.384790 |
C16 | H39 | 1.083784 |
C17 | C20 | 1.388113 |
C17 | H40 | 1.082910 |
C18 | H41 | 1.078306 |
C19 | C21 | 1.385598 |
C19 | H42 | 1.081479 |
C20 | C21 | 1.383905 |
C20 | H43 | 1.081630 |
CPCM Dielectric | -0.02840103Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1322.72768559 | Eh |
Nuclear Repulsion | 1942.88841572 | Eh |
Electronic Energy | -3265.61610131 | Eh |
One Electron Energy | -5667.87530153 | Eh |
Two Electron Energy | 2402.25920023 | Eh |
Potential Energy | -2640.92596710 | Eh |
Kinetic Energy | 1318.19828152 | Eh |
Virial Ratio | 2.00343606 | |
Dispersion correction | -0.027807130 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -45.18611 | 42.76459 | -2.42152 |
y | 5.24114 | -5.37161 | -0.13047 |
z | -4.39543 | 3.00719 | -1.38824 |
μ [Debye] | 7.10250 |
Total Energy | -1322.72768559 | Eh |
CPCM Dielectric | -0.02840103 | Eh |
Nuclear Repulsion | 1942.88841572 | Eh |
Dispersion correction | -0.027807130 | Eh |