Title: | triadimenol_RS_CONF32_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205708 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C14H18ClN3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C20 | 1.727762 |
O2 | C8 | 1.403687 |
O2 | H32 | 0.958725 |
O3 | C9 | 1.386557 |
O3 | C14 | 1.360462 |
N4 | C9 | 1.452507 |
N4 | C13 | 1.342254 |
N4 | N5 | 1.336123 |
N5 | C15 | 1.311407 |
N6 | C15 | 1.348334 |
N6 | C13 | 1.309789 |
C7 | C8 | 1.544596 |
C7 | C12 | 1.533785 |
C7 | C11 | 1.530833 |
C7 | C10 | 1.530155 |
C8 | C9 | 1.534839 |
C8 | H21 | 1.101321 |
C9 | H22 | 1.094868 |
C10 | H23 | 1.093061 |
C10 | H24 | 1.091393 |
C10 | H25 | 1.090836 |
C11 | H27 | 1.091643 |
C11 | H28 | 1.089032 |
C11 | H26 | 1.087683 |
C12 | H30 | 1.092707 |
C12 | H29 | 1.091050 |
C12 | H31 | 1.089677 |
C13 | H33 | 1.078156 |
C14 | C16 | 1.391443 |
C14 | C17 | 1.389538 |
C15 | H34 | 1.078667 |
C16 | C18 | 1.381290 |
C16 | H35 | 1.082113 |
C17 | C19 | 1.388716 |
C17 | H36 | 1.081471 |
C18 | C20 | 1.387483 |
C18 | H37 | 1.081075 |
C19 | C20 | 1.381990 |
C19 | H38 | 1.081033 |
Value | Units | |
---|---|---|
Total Energy | -1319.30321581 | Eh |
Nuclear Repulsion | 1730.94165186 | Eh |
Electronic Energy | -3050.24486767 | Eh |
One Electron Energy | -5241.99477540 | Eh |
Two Electron Energy | 2191.74990773 | Eh |
Potential Energy | -2634.26587515 | Eh |
Kinetic Energy | 1314.96265934 | Eh |
Virial Ratio | 2.00330090 | |
Dispersion correction | -0.020299440 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 34.47916 | -33.57665 | 0.90252 |
y | -13.86860 | 13.17116 | -0.69744 |
z | 3.48187 | -3.14849 | 0.33338 |
μ [Debye] | 3.02046 |
Total Energy | -1319.30321581 | Eh |
Nuclear Repulsion | 1730.94165186 | Eh |
Dispersion correction | -0.020299440 | Eh |