GENERAL INFO
| Title: | Chlorantraniliprole_CONF25_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348114 |
| 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 | 1.856868 |
| Cl2 | C19 | 1.730030 |
| Cl3 | C24 | 1.720100 |
| O4 | C15 | 1.220279 |
| O5 | C21 | 1.230651 |
| N6 | C11 | 1.410915 |
| N6 | H29 | 1.011210 |
| N6 | C15 | 1.347094 |
| N7 | C14 | 1.356503 |
| N7 | N8 | 1.328814 |
| N7 | C22 | 1.418815 |
| N8 | C23 | 1.312646 |
| N9 | H36 | 1.007727 |
| N9 | C28 | 1.445672 |
| N9 | C21 | 1.330338 |
| N10 | C22 | 1.313108 |
| N10 | C26 | 1.327219 |
| C11 | C12 | 1.395923 |
| C11 | C13 | 1.399347 |
| C12 | C16 | 1.393420 |
| C12 | C18 | 1.497161 |
| C13 | C17 | 1.386015 |
| C13 | C21 | 1.497157 |
| C14 | C15 | 1.477314 |
| C14 | C20 | 1.374425 |
| C16 | C19 | 1.380810 |
| C16 | H30 | 1.082346 |
| C17 | H31 | 1.081886 |
| C17 | C19 | 1.384347 |
| C18 | H32 | 1.089064 |
| C18 | H34 | 1.090656 |
| C18 | H33 | 1.088946 |
| C20 | C23 | 1.398995 |
| C20 | H35 | 1.077789 |
| C22 | C24 | 1.389193 |
| C24 | C25 | 1.383152 |
| C25 | H37 | 1.081215 |
| C25 | C27 | 1.384451 |
| C26 | C27 | 1.384180 |
| C26 | H38 | 1.081930 |
| C27 | H39 | 1.080582 |
| C28 | H40 | 1.090020 |
| C28 | H42 | 1.085228 |
| C28 | H41 | 1.088842 |
Solvation input
| CPCM Dielectric | -0.05245177Eh |
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 | -4613.32959694 | Eh |
| Nuclear Repulsion | 3407.45818316 | Eh |
| Electronic Energy | -8020.78778010 | Eh |
| One Electron Energy | -13159.92272002 | Eh |
| Two Electron Energy | 5139.13493992 | Eh |
| Potential Energy | -9217.12774295 | Eh |
| Kinetic Energy | 4603.79814602 | Eh |
| Virial Ratio | 2.00207035 | |
| Dispersion correction | -0.024539536 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.21615 | -53.02827 | 2.18788 |
| y | 20.36537 | -18.33878 | 2.02659 |
| z | -4.39546 | 5.00908 | 0.61362 |
| μ [Debye] | 7.73910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.32959694 | Eh |
| Final Single Point Energy | -4613.35413647 | |
| CPCM Dielectric | -0.05245177 | Eh |
| Nuclear Repulsion | 3407.45818316 | Eh |
| Dispersion correction | -0.024539536 | Eh |
Report data
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