GENERAL INFO
| Title: | Chlorantraniliprole_CONF8_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348099 |
| 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 | 1.856859 |
| Cl2 | C19 | 1.729854 |
| Cl3 | C24 | 1.721337 |
| O4 | C15 | 1.220574 |
| O5 | C21 | 1.228386 |
| N6 | H29 | 1.014208 |
| N6 | C11 | 1.407072 |
| N6 | C15 | 1.347919 |
| N7 | C14 | 1.360638 |
| N7 | C22 | 1.415749 |
| N7 | N8 | 1.333469 |
| N8 | C23 | 1.310475 |
| N9 | C28 | 1.443593 |
| N9 | H36 | 1.007989 |
| N9 | C21 | 1.333794 |
| N10 | C26 | 1.323013 |
| N10 | C22 | 1.316676 |
| C11 | C13 | 1.397015 |
| C11 | C12 | 1.400968 |
| C12 | C18 | 1.497332 |
| C12 | C16 | 1.387843 |
| C13 | C17 | 1.391192 |
| C13 | C21 | 1.499611 |
| C14 | C20 | 1.372034 |
| C14 | C15 | 1.484855 |
| C16 | C19 | 1.382770 |
| C16 | H30 | 1.082080 |
| C17 | C19 | 1.380378 |
| C17 | H31 | 1.081603 |
| C18 | H33 | 1.092955 |
| C18 | H32 | 1.089859 |
| C18 | H34 | 1.087910 |
| C20 | H35 | 1.076944 |
| C20 | C23 | 1.398475 |
| C22 | C24 | 1.389157 |
| C24 | C25 | 1.386368 |
| C25 | H37 | 1.081199 |
| C25 | C27 | 1.381217 |
| C26 | H38 | 1.082430 |
| C26 | C27 | 1.386900 |
| C27 | H39 | 1.080411 |
| C28 | H42 | 1.090434 |
| C28 | H41 | 1.089312 |
| C28 | H40 | 1.085639 |
Solvation input
| CPCM Dielectric | -0.05867699Eh |
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 | -4613.31868579 | Eh |
| Nuclear Repulsion | 3719.95522579 | Eh |
| Electronic Energy | -8333.27391158 | Eh |
| One Electron Energy | -13783.22423348 | Eh |
| Two Electron Energy | 5449.95032190 | Eh |
| Potential Energy | -9217.11461201 | Eh |
| Kinetic Energy | 4603.79592622 | Eh |
| Virial Ratio | 2.00206846 | |
| Dispersion correction | -0.035947686 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.76417 | -46.47770 | 2.28648 |
| y | 21.75111 | -20.49644 | 1.25466 |
| z | -0.73630 | -2.49170 | -3.22800 |
| μ [Debye] | 10.54834 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.31868579 | Eh |
| Final Single Point Energy | -4613.35463348 | |
| CPCM Dielectric | -0.05867699 | Eh |
| Nuclear Repulsion | 3719.95522579 | Eh |
| Dispersion correction | -0.035947686 | Eh |
Report data
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