GENERAL INFO
| Title: | Chlorantraniliprole_CONF71_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348102 |
| 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 | 1.856371 |
| Cl2 | C19 | 1.730202 |
| Cl3 | C24 | 1.718882 |
| O4 | C15 | 1.221009 |
| O5 | C21 | 1.227804 |
| N6 | C11 | 1.405674 |
| N6 | H29 | 1.010252 |
| N6 | C15 | 1.346278 |
| N7 | C14 | 1.357103 |
| N7 | N8 | 1.327302 |
| N7 | C22 | 1.419816 |
| N8 | C23 | 1.312744 |
| N9 | C28 | 1.444941 |
| N9 | H36 | 1.007811 |
| N9 | C21 | 1.333970 |
| N10 | C22 | 1.313173 |
| N10 | C26 | 1.327274 |
| C11 | C12 | 1.398436 |
| C11 | C13 | 1.397776 |
| C12 | C16 | 1.389241 |
| C12 | C18 | 1.497838 |
| C13 | C17 | 1.389786 |
| C13 | C21 | 1.498801 |
| C14 | C15 | 1.475422 |
| C14 | C20 | 1.375744 |
| C16 | C19 | 1.382743 |
| C16 | H30 | 1.082176 |
| C17 | H31 | 1.081606 |
| C17 | C19 | 1.382261 |
| C18 | H34 | 1.087938 |
| C18 | H33 | 1.090781 |
| C18 | H32 | 1.092331 |
| C20 | H35 | 1.077817 |
| C20 | C23 | 1.397603 |
| C22 | C24 | 1.388267 |
| C24 | C25 | 1.383455 |
| C25 | H37 | 1.081345 |
| C25 | C27 | 1.384542 |
| C26 | H38 | 1.081961 |
| C26 | C27 | 1.384300 |
| C27 | H39 | 1.080585 |
| C28 | H42 | 1.085649 |
| C28 | H40 | 1.088782 |
| C28 | H41 | 1.091185 |
Solvation input
| CPCM Dielectric | -0.06176300Eh |
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 | -4613.32900968 | Eh |
| Nuclear Repulsion | 3406.29184237 | Eh |
| Electronic Energy | -8019.62085205 | Eh |
| One Electron Energy | -13158.53094518 | Eh |
| Two Electron Energy | 5138.91009313 | Eh |
| Potential Energy | -9217.12555536 | Eh |
| Kinetic Energy | 4603.79654567 | Eh |
| Virial Ratio | 2.00207057 | |
| Dispersion correction | -0.024371112 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.49384 | -53.27729 | 2.21655 |
| y | 27.38690 | -26.36725 | 1.01965 |
| z | 9.07478 | -10.73535 | -1.66057 |
| μ [Debye] | 7.50165 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.32900968 | Eh |
| Final Single Point Energy | -4613.35338079 | |
| CPCM Dielectric | -0.061763 | Eh |
| Nuclear Repulsion | 3406.29184237 | Eh |
| Dispersion correction | -0.024371112 | Eh |
Report data
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