Title: | ipflufenoquin_CONF1_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/278139 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C19H16F3NO2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C2 | 1.400231 |
C1 | C5 | 1.366833 |
C1 | F10 | 1.333122 |
C2 | C3 | 1.367431 |
C2 | H11 | 1.081630 |
C3 | C4 | 1.409011 |
C3 | H12 | 1.082050 |
C4 | C6 | 1.413738 |
C4 | C9 | 1.410981 |
C5 | C6 | 1.411326 |
C5 | F13 | 1.325055 |
C6 | N8 | 1.347632 |
C7 | C14 | 1.425774 |
C7 | C9 | 1.361565 |
C7 | O15 | 1.357695 |
N8 | C14 | 1.301167 |
C9 | H16 | 1.082805 |
C14 | C17 | 1.496733 |
O15 | C30 | 1.373419 |
C17 | H19 | 1.091728 |
C17 | H20 | 1.090786 |
C17 | H18 | 1.086559 |
C21 | C31 | 1.543388 |
C21 | C30 | 1.399035 |
C21 | C22 | 1.397136 |
C22 | C24 | 1.378317 |
C22 | F23 | 1.341716 |
C24 | C26 | 1.383733 |
C24 | H25 | 1.081378 |
C26 | C28 | 1.379393 |
C26 | H27 | 1.081033 |
C28 | C30 | 1.390763 |
C28 | H29 | 1.082072 |
C31 | C32 | 1.531557 |
C31 | C33 | 1.530738 |
C31 | O40 | 1.406711 |
C32 | H34 | 1.092843 |
C32 | H35 | 1.090908 |
C32 | H36 | 1.087801 |
C33 | H37 | 1.090549 |
C33 | H39 | 1.090039 |
C33 | H38 | 1.084271 |
O40 | H41 | 0.960182 |
Value | Units | |
---|---|---|
Total Energy | -1238.49816936 | Eh |
Nuclear Repulsion | 2200.77874106 | Eh |
Electronic Energy | -3439.27691042 | Eh |
One Electron Energy | -6068.15640427 | Eh |
Two Electron Energy | 2628.87949386 | Eh |
Potential Energy | -2472.08091761 | Eh |
Kinetic Energy | 1233.58274825 | Eh |
Virial Ratio | 2.00398467 | |
Dispersion correction | -0.021014862 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -30.74158 | 28.97879 | -1.76280 |
y | 5.15339 | -5.95340 | -0.80000 |
z | 1.22736 | -1.62086 | -0.39350 |
μ [Debye] | 5.02113 |
Total Energy | -1238.49816936 | Eh |
Nuclear Repulsion | 2200.77874106 | Eh |
Dispersion correction | -0.021014862 | Eh |