GENERAL INFO
| Title: | carfentrazone-ethyl_CONF221_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364547 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14Cl2F3N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.795567 |
| Cl2 | C18 | 1.730188 |
| F3 | C20 | 1.327100 |
| F4 | C22 | 1.349215 |
| F5 | C22 | 1.350206 |
| O6 | C24 | 1.321704 |
| O6 | C25 | 1.433211 |
| O7 | C17 | 1.202250 |
| O8 | C24 | 1.198588 |
| N9 | N11 | 1.364306 |
| N9 | C14 | 1.399681 |
| N9 | C17 | 1.370918 |
| N10 | C19 | 1.382473 |
| N10 | C22 | 1.410214 |
| N10 | C17 | 1.395986 |
| N11 | C19 | 1.281111 |
| C12 | C13 | 1.499990 |
| C12 | C18 | 1.392822 |
| C12 | C15 | 1.388443 |
| C13 | H27 | 1.089809 |
| C13 | H28 | 1.091892 |
| C13 | C16 | 1.519621 |
| C14 | C15 | 1.385339 |
| C14 | C20 | 1.386534 |
| C15 | H29 | 1.081734 |
| C16 | C24 | 1.519831 |
| C16 | H30 | 1.090970 |
| C18 | C21 | 1.384663 |
| C19 | C23 | 1.480854 |
| C20 | C21 | 1.378491 |
| C21 | H31 | 1.080892 |
| C22 | H32 | 1.089458 |
| C23 | H35 | 1.089338 |
| C23 | H34 | 1.086620 |
| C23 | H33 | 1.089455 |
| C25 | H37 | 1.091980 |
| C25 | H36 | 1.092459 |
| C25 | C26 | 1.509231 |
| C26 | H39 | 1.089334 |
| C26 | H40 | 1.089436 |
| C26 | H38 | 1.089681 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09153729 | Eh |
| Nuclear Repulsion | 2690.97886650 | Eh |
| Electronic Energy | -4881.07040379 | Eh |
| One Electron Energy | -8364.16203590 | Eh |
| Two Electron Energy | 3483.09163211 | Eh |
| Potential Energy | -4374.08159299 | Eh |
| Kinetic Energy | 2183.99005570 | Eh |
| Virial Ratio | 2.00279373 | |
| Dispersion correction | -0.020031577 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.50693 | 23.18206 | -0.32487 |
| y | 19.98684 | -19.50090 | 0.48594 |
| z | 13.71227 | -13.13657 | 0.57571 |
| μ [Debye] | 2.08537 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09153729 | Eh |
| Final Single Point Energy | -2190.11156887 | |
| Nuclear Repulsion | 2690.9788665 | Eh |
| Dispersion correction | -0.020031577 | Eh |
Report data
This HTML file
