Title: | triticonazole_E_CONF1_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205666 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C17H20ClN3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C6 | 1.391623 |
O1 | H28 | 0.969560 |
N2 | C10 | 1.441371 |
N2 | N3 | 1.337761 |
N2 | C14 | 1.336886 |
N3 | C15 | 1.312255 |
N4 | C15 | 1.345832 |
N4 | C14 | 1.310082 |
C5 | C6 | 1.556146 |
C5 | C11 | 1.532405 |
C5 | C7 | 1.532242 |
C5 | C12 | 1.523572 |
C6 | C10 | 1.549509 |
C6 | C8 | 1.524205 |
C7 | C9 | 1.533684 |
C7 | H17 | 1.093619 |
C7 | H16 | 1.090993 |
C8 | C9 | 1.516608 |
C8 | C13 | 1.332293 |
C9 | H19 | 1.092468 |
C9 | H18 | 1.091712 |
C10 | H21 | 1.090837 |
C10 | H20 | 1.089802 |
C11 | H22 | 1.091594 |
C11 | H24 | 1.091545 |
C11 | H23 | 1.088563 |
C12 | H26 | 1.091538 |
C12 | H25 | 1.091230 |
C12 | H27 | 1.090863 |
C13 | C31 | 1.473734 |
C13 | H42 | 1.088992 |
C14 | H29 | 1.079131 |
C15 | H30 | 1.078161 |
C31 | C33 | 1.394205 |
C31 | C34 | 1.394105 |
C32 | Cl41 | 1.729517 |
C32 | C36 | 1.385599 |
C32 | C35 | 1.384732 |
C33 | C36 | 1.385134 |
C33 | H37 | 1.080098 |
C34 | C35 | 1.384180 |
C34 | H38 | 1.082521 |
C35 | H39 | 1.081101 |
C36 | H40 | 1.081318 |
Value | Units | |
---|---|---|
Total Energy | -1359.59454345 | Eh |
Nuclear Repulsion | 2036.36869890 | Eh |
Electronic Energy | -3395.96324235 | Eh |
One Electron Energy | -5903.88058551 | Eh |
Two Electron Energy | 2507.91734316 | Eh |
Potential Energy | -2714.59331937 | Eh |
Kinetic Energy | 1354.99877592 | Eh |
Virial Ratio | 2.00339171 | |
Dispersion correction | -0.027232294 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 40.16260 | -38.36291 | 1.79970 |
y | 2.99586 | -3.24993 | -0.25407 |
z | 2.44668 | -1.82832 | 0.61836 |
μ [Debye] | 4.87988 |
Total Energy | -1359.59454345 | Eh |
Nuclear Repulsion | 2036.3686989 | Eh |
Dispersion correction | -0.027232294 | Eh |