GENERAL INFO
| Title: | Chlorantraniliprole_CONF90_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348096 |
| 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 | 1.857329 |
| Cl2 | C19 | 1.730446 |
| Cl3 | C24 | 1.717085 |
| O4 | C15 | 1.220678 |
| O5 | C21 | 1.227451 |
| N6 | H29 | 1.011133 |
| N6 | C15 | 1.343957 |
| N6 | C11 | 1.406906 |
| N7 | N8 | 1.328425 |
| N7 | C14 | 1.353912 |
| N7 | C22 | 1.418756 |
| N8 | C23 | 1.312940 |
| N9 | C21 | 1.334723 |
| N9 | H36 | 1.008077 |
| N9 | C28 | 1.444262 |
| N10 | C26 | 1.326744 |
| N10 | C22 | 1.314161 |
| C11 | C12 | 1.398412 |
| C11 | C13 | 1.397181 |
| C12 | C16 | 1.389030 |
| C12 | C18 | 1.498072 |
| C13 | C17 | 1.390574 |
| C13 | C21 | 1.499740 |
| C14 | C20 | 1.374362 |
| C14 | C15 | 1.477319 |
| C16 | C19 | 1.382887 |
| C16 | H30 | 1.082019 |
| C17 | H31 | 1.081521 |
| C17 | C19 | 1.382239 |
| C18 | H34 | 1.088012 |
| C18 | H33 | 1.090941 |
| C18 | H32 | 1.092143 |
| C20 | H35 | 1.078001 |
| C20 | C23 | 1.399505 |
| C22 | C24 | 1.387241 |
| C24 | C25 | 1.384399 |
| C25 | C27 | 1.383891 |
| C25 | H37 | 1.081408 |
| C26 | C27 | 1.385144 |
| C26 | H38 | 1.082126 |
| C27 | H39 | 1.080586 |
| C28 | H41 | 1.091433 |
| C28 | H42 | 1.087051 |
| C28 | H40 | 1.087514 |
Solvation input
| CPCM Dielectric | -0.06468445Eh |
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 | -4613.32836128 | Eh |
| Nuclear Repulsion | 3414.73269031 | Eh |
| Electronic Energy | -8028.06105159 | Eh |
| One Electron Energy | -13175.62514057 | Eh |
| Two Electron Energy | 5147.56408898 | Eh |
| Potential Energy | -9217.12736724 | Eh |
| Kinetic Energy | 4603.79900596 | Eh |
| Virial Ratio | 2.00206989 | |
| Dispersion correction | -0.026016837 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.03098 | -55.95802 | 2.07296 |
| y | 27.42601 | -26.75509 | 0.67091 |
| z | 16.33201 | -17.10970 | -0.77769 |
| μ [Debye] | 5.88035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.32836128 | Eh |
| Final Single Point Energy | -4613.35437811 | |
| CPCM Dielectric | -0.06468445 | Eh |
| Nuclear Repulsion | 3414.73269031 | Eh |
| Dispersion correction | -0.026016837 | Eh |
Report data
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