GENERAL INFO
| Title: | Chlorantraniliprole_CONF57_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348108 |
| 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 | 1.857146 |
| Cl2 | C19 | 1.730632 |
| Cl3 | C24 | 1.718458 |
| O4 | C15 | 1.219734 |
| O5 | C21 | 1.226667 |
| N6 | H29 | 1.011502 |
| N6 | C15 | 1.345037 |
| N6 | C11 | 1.407531 |
| N7 | N8 | 1.330561 |
| N7 | C14 | 1.355112 |
| N7 | C22 | 1.418957 |
| N8 | C23 | 1.312306 |
| N9 | C28 | 1.444945 |
| N9 | H36 | 1.007454 |
| N9 | C21 | 1.334749 |
| N10 | C22 | 1.313664 |
| N10 | C26 | 1.326640 |
| C11 | C12 | 1.399751 |
| C11 | C13 | 1.397431 |
| C12 | C16 | 1.388687 |
| C12 | C18 | 1.498423 |
| C13 | C17 | 1.391049 |
| C13 | C21 | 1.499595 |
| C14 | C15 | 1.479397 |
| C14 | C20 | 1.373211 |
| C16 | C19 | 1.382728 |
| C16 | H30 | 1.082053 |
| C17 | H31 | 1.081572 |
| C17 | C19 | 1.381321 |
| C18 | H32 | 1.087791 |
| C18 | H34 | 1.090979 |
| C18 | H33 | 1.092192 |
| C20 | H35 | 1.077726 |
| C20 | C23 | 1.400708 |
| C22 | C24 | 1.389415 |
| C24 | C25 | 1.384196 |
| C25 | H37 | 1.081305 |
| C25 | C27 | 1.383676 |
| C26 | H38 | 1.081975 |
| C26 | C27 | 1.385487 |
| C27 | H39 | 1.080641 |
| C28 | H40 | 1.092296 |
| C28 | H42 | 1.089584 |
| C28 | H41 | 1.086567 |
Solvation input
| CPCM Dielectric | -0.06209199Eh |
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 | -4613.32715953 | Eh |
| Nuclear Repulsion | 3451.05281104 | Eh |
| Electronic Energy | -8064.37997057 | Eh |
| One Electron Energy | -13247.99315466 | Eh |
| Two Electron Energy | 5183.61318409 | Eh |
| Potential Energy | -9217.11626192 | Eh |
| Kinetic Energy | 4603.78910239 | Eh |
| Virial Ratio | 2.00207178 | |
| Dispersion correction | -0.027061517 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.95270 | -54.89523 | 2.05747 |
| y | 30.80250 | -30.66568 | 0.13683 |
| z | 8.38840 | -8.25220 | 0.13620 |
| μ [Debye] | 5.25264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.32715953 | Eh |
| Final Single Point Energy | -4613.35422105 | |
| CPCM Dielectric | -0.06209199 | Eh |
| Nuclear Repulsion | 3451.05281104 | Eh |
| Dispersion correction | -0.027061517 | Eh |
Report data
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