GENERAL INFO
| Title: | Chlorantraniliprole_CONF77_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348101 |
| 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 | 1.856847 |
| Cl2 | C19 | 1.730434 |
| Cl3 | C24 | 1.717653 |
| O4 | C15 | 1.221104 |
| O5 | C21 | 1.227792 |
| N6 | H29 | 1.010378 |
| N6 | C15 | 1.345143 |
| N6 | C11 | 1.406580 |
| N7 | C14 | 1.356351 |
| N7 | N8 | 1.326646 |
| N7 | C22 | 1.420727 |
| N8 | C23 | 1.313477 |
| N9 | H36 | 1.007606 |
| N9 | C21 | 1.334152 |
| N9 | C28 | 1.445019 |
| N10 | C22 | 1.312977 |
| N10 | C26 | 1.327399 |
| C11 | C13 | 1.398036 |
| C11 | C12 | 1.397932 |
| C12 | C16 | 1.389405 |
| C12 | C18 | 1.497869 |
| C13 | C21 | 1.499989 |
| C13 | C17 | 1.390222 |
| C14 | C15 | 1.475895 |
| C14 | C20 | 1.376297 |
| C16 | H30 | 1.082137 |
| C16 | C19 | 1.382530 |
| C17 | C19 | 1.382462 |
| C17 | H31 | 1.081660 |
| C18 | H32 | 1.090579 |
| C18 | H34 | 1.087929 |
| C18 | H33 | 1.092183 |
| C20 | C23 | 1.397260 |
| C20 | H35 | 1.077795 |
| C22 | C24 | 1.387393 |
| C24 | C25 | 1.383500 |
| C25 | H37 | 1.081262 |
| C25 | C27 | 1.384569 |
| C26 | C27 | 1.384954 |
| C26 | H38 | 1.081906 |
| C27 | H39 | 1.080591 |
| C28 | H41 | 1.085545 |
| C28 | H40 | 1.088662 |
| C28 | H42 | 1.091049 |
Solvation input
| CPCM Dielectric | -0.06337116Eh |
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 | -4613.32852869 | Eh |
| Nuclear Repulsion | 3408.78414494 | Eh |
| Electronic Energy | -8022.11267362 | Eh |
| One Electron Energy | -13163.78039551 | Eh |
| Two Electron Energy | 5141.66772188 | Eh |
| Potential Energy | -9217.12003302 | Eh |
| Kinetic Energy | 4603.79150433 | Eh |
| Virial Ratio | 2.00207156 | |
| Dispersion correction | -0.024942601 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.21718 | -55.36750 | 1.84968 |
| y | 27.81193 | -27.25376 | 0.55817 |
| z | 9.27348 | -7.37647 | 1.89702 |
| μ [Debye] | 6.88237 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.32852869 | Eh |
| Final Single Point Energy | -4613.35347129 | |
| CPCM Dielectric | -0.06337116 | Eh |
| Nuclear Repulsion | 3408.78414494 | Eh |
| Dispersion correction | -0.024942601 | Eh |
Report data
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