Title: | triticonazole_Z_CONF28_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205595 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C17H20ClN3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C22 | 1.726989 |
O2 | C7 | 1.393082 |
O2 | H35 | 0.969403 |
N3 | C11 | 1.448854 |
N3 | C16 | 1.336911 |
N3 | N4 | 1.335234 |
N4 | C19 | 1.313378 |
N5 | C19 | 1.344138 |
N5 | C16 | 1.310465 |
C6 | C7 | 1.560182 |
C6 | C12 | 1.533096 |
C6 | C8 | 1.532945 |
C6 | C13 | 1.524189 |
C7 | C11 | 1.549720 |
C7 | C9 | 1.523301 |
C8 | C10 | 1.535224 |
C8 | H24 | 1.094083 |
C8 | H23 | 1.091042 |
C9 | C10 | 1.505146 |
C9 | C14 | 1.334492 |
C10 | H26 | 1.093491 |
C10 | H25 | 1.093454 |
C11 | H27 | 1.092113 |
C11 | H28 | 1.090067 |
C12 | H29 | 1.091579 |
C12 | H31 | 1.090997 |
C12 | H30 | 1.088802 |
C13 | H33 | 1.091655 |
C13 | H32 | 1.090709 |
C13 | H34 | 1.089931 |
C14 | C15 | 1.460870 |
C14 | H36 | 1.085730 |
C15 | C18 | 1.399053 |
C15 | C17 | 1.398327 |
C16 | H37 | 1.079373 |
C17 | C20 | 1.384129 |
C17 | H38 | 1.078580 |
C18 | C21 | 1.382330 |
C18 | H39 | 1.083056 |
C19 | H40 | 1.078441 |
C20 | C22 | 1.385275 |
C20 | H41 | 1.081286 |
C21 | C22 | 1.385438 |
C21 | H42 | 1.081161 |
Value | Units | |
---|---|---|
Total Energy | -1359.59935353 | Eh |
Nuclear Repulsion | 1896.14430799 | Eh |
Electronic Energy | -3255.74366151 | Eh |
One Electron Energy | -5622.91636006 | Eh |
Two Electron Energy | 2367.17269855 | Eh |
Potential Energy | -2714.58518067 | Eh |
Kinetic Energy | 1354.98582715 | Eh |
Virial Ratio | 2.00340485 | |
Dispersion correction | -0.022781884 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -32.07186 | 31.67519 | -0.39667 |
y | 4.53018 | -4.31330 | 0.21688 |
z | -3.13716 | 2.34060 | -0.79656 |
μ [Debye] | 2.32806 |
Total Energy | -1359.59935353 | Eh |
Nuclear Repulsion | 1896.14430799 | Eh |
Dispersion correction | -0.022781884 | Eh |