GENERAL INFO
| Title: | Fluvalinate-tau_CONF205_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419065 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.733046 |
| F2 | C25 | 1.341131 |
| F3 | C25 | 1.335261 |
| F4 | C25 | 1.342056 |
| O5 | C14 | 1.343388 |
| O5 | C16 | 1.426460 |
| O6 | C14 | 1.194875 |
| O7 | C30 | 1.369520 |
| O7 | C26 | 1.354938 |
| N8 | H44 | 1.007571 |
| N8 | C15 | 1.364598 |
| N8 | C11 | 1.433813 |
| N9 | C27 | 1.148616 |
| C10 | C12 | 1.525742 |
| C10 | H36 | 1.096831 |
| C10 | C11 | 1.541972 |
| C10 | C13 | 1.525971 |
| C11 | H37 | 1.094787 |
| C11 | C14 | 1.524930 |
| C12 | H39 | 1.090148 |
| C12 | H40 | 1.091895 |
| C12 | H38 | 1.088708 |
| C13 | H41 | 1.091485 |
| C13 | H43 | 1.090169 |
| C13 | H42 | 1.089837 |
| C15 | C18 | 1.400895 |
| C15 | C17 | 1.404704 |
| C16 | H45 | 1.094935 |
| C16 | C19 | 1.508200 |
| C16 | C27 | 1.466686 |
| C17 | C21 | 1.377819 |
| C18 | C22 | 1.381222 |
| C18 | H46 | 1.081357 |
| C19 | C24 | 1.383746 |
| C19 | C23 | 1.393298 |
| C20 | C22 | 1.387987 |
| C20 | C25 | 1.493177 |
| C20 | C21 | 1.388665 |
| C21 | H47 | 1.081014 |
| C22 | H48 | 1.081950 |
| C23 | H49 | 1.083531 |
| C23 | C26 | 1.386469 |
| C24 | C28 | 1.389700 |
| C24 | H50 | 1.081617 |
| C26 | C29 | 1.393402 |
| C28 | C29 | 1.379644 |
| C28 | H51 | 1.081540 |
| C29 | H52 | 1.081935 |
| C30 | C31 | 1.385834 |
| C30 | C32 | 1.388457 |
| C31 | C33 | 1.387854 |
| C31 | H53 | 1.082212 |
| C32 | H54 | 1.082802 |
| C32 | C34 | 1.386505 |
| C33 | H55 | 1.081721 |
| C33 | C35 | 1.387012 |
| C34 | H56 | 1.081818 |
| C34 | C35 | 1.387757 |
| C35 | H57 | 1.080513 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10609019 | Eh |
| Nuclear Repulsion | 3918.64638629 | Eh |
| Electronic Energy | -6017.75247649 | Eh |
| One Electron Energy | -10670.93865067 | Eh |
| Two Electron Energy | 4653.18617418 | Eh |
| Potential Energy | -4190.95222667 | Eh |
| Kinetic Energy | 2091.84613648 | Eh |
| Virial Ratio | 2.00347060 | |
| Dispersion correction | -0.034204088 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.26616 | -33.25129 | 0.01487 |
| y | -23.31944 | 22.85125 | -0.46819 |
| z | 10.93199 | -9.89488 | 1.03711 |
| μ [Debye] | 2.89253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10609019 | Eh |
| Final Single Point Energy | -2099.14029428 | |
| Nuclear Repulsion | 3918.64638629 | Eh |
| Dispersion correction | -0.034204088 | Eh |
Report data
This HTML file
