GENERAL INFO
| Title: | benzovindiflupyr_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423363 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15Cl2F2N3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C18 | 1.723667 |
| Cl2 | C18 | 1.722768 |
| F3 | C25 | 1.359256 |
| F4 | C25 | 1.372937 |
| O5 | C21 | 1.222712 |
| N6 | C21 | 1.355865 |
| N6 | C16 | 1.399016 |
| N6 | H36 | 1.006260 |
| N7 | N8 | 1.325870 |
| N7 | C26 | 1.445236 |
| N7 | C24 | 1.334831 |
| N8 | C23 | 1.316741 |
| C9 | H27 | 1.086266 |
| C9 | C11 | 1.551269 |
| C9 | C13 | 1.507928 |
| C9 | C14 | 1.514329 |
| C10 | C12 | 1.553534 |
| C10 | H28 | 1.086355 |
| C10 | C15 | 1.509452 |
| C10 | C13 | 1.506758 |
| C11 | C12 | 1.551043 |
| C11 | H30 | 1.089584 |
| C11 | H29 | 1.089942 |
| C12 | H31 | 1.089265 |
| C12 | H32 | 1.089830 |
| C13 | C18 | 1.316738 |
| C14 | C15 | 1.394309 |
| C14 | C16 | 1.389561 |
| C15 | C17 | 1.379600 |
| C16 | C19 | 1.401463 |
| C17 | C20 | 1.391446 |
| C17 | H33 | 1.081951 |
| C19 | H34 | 1.076512 |
| C19 | C20 | 1.388257 |
| C20 | H35 | 1.082072 |
| C21 | C22 | 1.472096 |
| C22 | C24 | 1.381156 |
| C22 | C23 | 1.414444 |
| C23 | C25 | 1.482652 |
| C24 | H37 | 1.077257 |
| C25 | H38 | 1.089424 |
| C26 | H41 | 1.085057 |
| C26 | H40 | 1.086994 |
| C26 | H39 | 1.087155 |
Solvation input
| CPCM Dielectric | -0.03126714Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2054.64062498 | Eh |
| Nuclear Repulsion | 2663.55854951 | Eh |
| Electronic Energy | -4718.19917449 | Eh |
| One Electron Energy | -8118.89170579 | Eh |
| Two Electron Energy | 3400.69253130 | Eh |
| Potential Energy | -4103.38759054 | Eh |
| Kinetic Energy | 2048.74696556 | Eh |
| Virial Ratio | 2.00287671 | |
| Dispersion correction | -0.022218693 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.68299 | -16.83403 | 1.84896 |
| y | 15.23931 | -16.02117 | -0.78186 |
| z | -6.00841 | 5.54833 | -0.46008 |
| μ [Debye] | 5.23489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.64062498 | Eh |
| Final Single Point Energy | -2054.66284367 | |
| CPCM Dielectric | -0.03126714 | Eh |
| Nuclear Repulsion | 2663.55854951 | Eh |
| Dispersion correction | -0.022218693 | Eh |
Report data
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