GENERAL INFO
| Title: | benzovindiflupyr_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423366 |
| 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 | 1.724189 |
| Cl2 | C18 | 1.722987 |
| F3 | C25 | 1.359332 |
| F4 | C25 | 1.372606 |
| O5 | C21 | 1.222577 |
| N6 | C21 | 1.355255 |
| N6 | C16 | 1.399207 |
| N6 | H36 | 1.006353 |
| N7 | N8 | 1.325331 |
| N7 | C26 | 1.447373 |
| N7 | C24 | 1.335619 |
| N8 | C23 | 1.316868 |
| C9 | H27 | 1.086259 |
| C9 | C11 | 1.551386 |
| C9 | C13 | 1.508261 |
| C9 | C14 | 1.514200 |
| C10 | C12 | 1.554101 |
| C10 | H28 | 1.086443 |
| C10 | C15 | 1.509346 |
| C10 | C13 | 1.506697 |
| C11 | C12 | 1.551774 |
| C11 | H30 | 1.089721 |
| C11 | H29 | 1.089944 |
| C12 | H31 | 1.089400 |
| C12 | H32 | 1.089884 |
| C13 | C18 | 1.316617 |
| C14 | C15 | 1.394610 |
| C14 | C16 | 1.389423 |
| C15 | C17 | 1.379733 |
| C16 | C19 | 1.401683 |
| C17 | C20 | 1.391724 |
| C17 | H33 | 1.082072 |
| C19 | H34 | 1.076607 |
| C19 | C20 | 1.387772 |
| C20 | H35 | 1.082126 |
| C21 | C22 | 1.472868 |
| C22 | C24 | 1.379497 |
| C22 | C23 | 1.413828 |
| C23 | C25 | 1.482101 |
| C24 | H37 | 1.078205 |
| C25 | H38 | 1.088822 |
| C26 | H40 | 1.086923 |
| C26 | H41 | 1.084341 |
| C26 | H39 | 1.087220 |
Solvation input
| CPCM Dielectric | -0.03099518Eh |
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 | -2054.63979377 | Eh |
| Nuclear Repulsion | 2663.61620354 | Eh |
| Electronic Energy | -4718.25599731 | Eh |
| One Electron Energy | -8119.00500105 | Eh |
| Two Electron Energy | 3400.74900373 | Eh |
| Potential Energy | -4103.38871336 | Eh |
| Kinetic Energy | 2048.74891958 | Eh |
| Virial Ratio | 2.00287535 | |
| Dispersion correction | -0.022270863 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.74944 | -16.92022 | 1.82922 |
| y | 15.10314 | -15.92013 | -0.81699 |
| z | -5.79987 | 5.38529 | -0.41457 |
| μ [Debye] | 5.20007 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.63979377 | Eh |
| Final Single Point Energy | -2054.66206464 | |
| CPCM Dielectric | -0.03099518 | Eh |
| Nuclear Repulsion | 2663.61620354 | Eh |
| Dispersion correction | -0.022270863 | Eh |
Report data
This HTML file
