GENERAL INFO
| Title: | Chlorantraniliprole_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348137 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H14BrCl2N5O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C23 | 1.857531 |
| Cl2 | C19 | 1.730517 |
| Cl3 | C24 | 1.721056 |
| O4 | C15 | 1.217697 |
| O5 | C21 | 1.226174 |
| N6 | C11 | 1.411746 |
| N6 | C15 | 1.348542 |
| N6 | H29 | 1.011202 |
| N7 | C22 | 1.416770 |
| N7 | N8 | 1.328332 |
| N7 | C14 | 1.356945 |
| N8 | C23 | 1.310236 |
| N9 | H36 | 1.007344 |
| N9 | C28 | 1.444426 |
| N9 | C21 | 1.333962 |
| N10 | C22 | 1.312917 |
| N10 | C26 | 1.325086 |
| C11 | C12 | 1.395788 |
| C11 | C13 | 1.397848 |
| C12 | C18 | 1.496544 |
| C12 | C16 | 1.392819 |
| C13 | C17 | 1.387018 |
| C13 | C21 | 1.498074 |
| C14 | C15 | 1.478847 |
| C14 | C20 | 1.373732 |
| C16 | C19 | 1.381550 |
| C16 | H30 | 1.082567 |
| C17 | H31 | 1.082039 |
| C17 | C19 | 1.384249 |
| C18 | H33 | 1.089176 |
| C18 | H32 | 1.089433 |
| C18 | H34 | 1.090961 |
| C20 | C23 | 1.401394 |
| C20 | H35 | 1.077648 |
| C22 | C24 | 1.390531 |
| C24 | C25 | 1.383864 |
| C25 | C27 | 1.384502 |
| C25 | H37 | 1.081500 |
| C26 | C27 | 1.384889 |
| C26 | H38 | 1.082806 |
| C27 | H39 | 1.080860 |
| C28 | H40 | 1.084716 |
| C28 | H42 | 1.089945 |
| C28 | H41 | 1.090185 |
Solvation input
| CPCM Dielectric | -0.04386390Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.33447858 | Eh |
| Nuclear Repulsion | 3416.80416003 | Eh |
| Electronic Energy | -8030.13863861 | Eh |
| One Electron Energy | -13178.33337177 | Eh |
| Two Electron Energy | 5148.19473316 | Eh |
| Potential Energy | -9217.13559063 | Eh |
| Kinetic Energy | 4603.80111205 | Eh |
| Virial Ratio | 2.00207076 | |
| Dispersion correction | -0.025082408 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.51003 | -52.54537 | 1.96466 |
| y | -1.96600 | 1.41918 | -0.54681 |
| z | -25.20707 | 23.20584 | -2.00123 |
| μ [Debye] | 7.26253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.33447858 | Eh |
| Final Single Point Energy | -4613.35956098 | |
| CPCM Dielectric | -0.0438639 | Eh |
| Nuclear Repulsion | 3416.80416003 | Eh |
| Dispersion correction | -0.025082408 | Eh |
Report data
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