GENERAL INFO
| Title: | Chlorantraniliprole_CONF58_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348107 |
| 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 | 1.857218 |
| Cl2 | C19 | 1.730104 |
| Cl3 | C24 | 1.718173 |
| O4 | C15 | 1.219311 |
| O5 | C21 | 1.226619 |
| N6 | H29 | 1.011733 |
| N6 | C15 | 1.344414 |
| N6 | C11 | 1.406734 |
| N7 | C14 | 1.354889 |
| N7 | N8 | 1.330742 |
| N7 | C22 | 1.418807 |
| N8 | C23 | 1.311769 |
| N9 | C28 | 1.444401 |
| N9 | H36 | 1.008086 |
| N9 | C21 | 1.335681 |
| N10 | C22 | 1.314750 |
| N10 | C26 | 1.325769 |
| C11 | C12 | 1.400363 |
| C11 | C13 | 1.397745 |
| C12 | C16 | 1.388508 |
| C12 | C18 | 1.498708 |
| C13 | C17 | 1.390273 |
| C13 | C21 | 1.498996 |
| C14 | C15 | 1.481583 |
| C14 | C20 | 1.371722 |
| C16 | C19 | 1.383126 |
| C16 | H30 | 1.082118 |
| C17 | H31 | 1.081520 |
| C17 | C19 | 1.381661 |
| C18 | H33 | 1.090901 |
| C18 | H34 | 1.087784 |
| C18 | H32 | 1.092467 |
| C20 | C23 | 1.402392 |
| C20 | H35 | 1.077329 |
| C22 | C24 | 1.388527 |
| C24 | C25 | 1.385368 |
| C25 | H37 | 1.081253 |
| C25 | C27 | 1.382049 |
| C26 | H38 | 1.081960 |
| C26 | C27 | 1.386814 |
| C27 | H39 | 1.080664 |
| C28 | H41 | 1.091164 |
| C28 | H42 | 1.085839 |
| C28 | H40 | 1.087562 |
Solvation input
| CPCM Dielectric | -0.05981807Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.32609079 | Eh |
| Nuclear Repulsion | 3464.69226983 | Eh |
| Electronic Energy | -8078.01836062 | Eh |
| One Electron Energy | -13275.23259447 | Eh |
| Two Electron Energy | 5197.21423385 | Eh |
| Potential Energy | -9217.12679767 | Eh |
| Kinetic Energy | 4603.80070688 | Eh |
| Virial Ratio | 2.00206903 | |
| Dispersion correction | -0.027886580 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.65957 | -55.62971 | 2.02986 |
| y | 29.89670 | -30.04091 | -0.14421 |
| z | 5.49794 | -5.14778 | 0.35016 |
| μ [Debye] | 5.24852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.32609079 | Eh |
| Final Single Point Energy | -4613.35397737 | |
| CPCM Dielectric | -0.05981807 | Eh |
| Nuclear Repulsion | 3464.69226983 | Eh |
| Dispersion correction | -0.027886580 | Eh |
Report data
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