GENERAL INFO
| Title: | Chlorantraniliprole_CONF99_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348116 |
| 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 | 1.858202 |
| Cl2 | C19 | 1.730534 |
| Cl3 | C24 | 1.716619 |
| O4 | C15 | 1.218544 |
| O5 | C21 | 1.223153 |
| N6 | C11 | 1.417268 |
| N6 | H29 | 1.011550 |
| N6 | C15 | 1.345040 |
| N7 | C14 | 1.354342 |
| N7 | N8 | 1.328538 |
| N7 | C22 | 1.415552 |
| N8 | C23 | 1.310992 |
| N9 | C21 | 1.334007 |
| N9 | H36 | 1.008168 |
| N9 | C28 | 1.443672 |
| N10 | C26 | 1.324954 |
| N10 | C22 | 1.314172 |
| C11 | C12 | 1.396675 |
| C11 | C13 | 1.390457 |
| C12 | C16 | 1.389940 |
| C12 | C18 | 1.496838 |
| C13 | C17 | 1.387756 |
| C13 | C21 | 1.501571 |
| C14 | C15 | 1.478746 |
| C14 | C20 | 1.373531 |
| C16 | C19 | 1.385348 |
| C16 | H30 | 1.082336 |
| C17 | H31 | 1.082157 |
| C17 | C19 | 1.382732 |
| C18 | H33 | 1.088724 |
| C18 | H32 | 1.091495 |
| C18 | H34 | 1.090241 |
| C20 | C23 | 1.402217 |
| C20 | H35 | 1.077706 |
| C22 | C24 | 1.388638 |
| C24 | C25 | 1.384959 |
| C25 | C27 | 1.383566 |
| C25 | H37 | 1.081660 |
| C26 | C27 | 1.385607 |
| C26 | H38 | 1.082668 |
| C27 | H39 | 1.080862 |
| C28 | H40 | 1.088910 |
| C28 | H42 | 1.086193 |
| C28 | H41 | 1.091063 |
Solvation input
| CPCM Dielectric | -0.04509565Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.33271050 | Eh |
| Nuclear Repulsion | 3394.80453988 | Eh |
| Electronic Energy | -8008.13725038 | Eh |
| One Electron Energy | -13133.20307024 | Eh |
| Two Electron Energy | 5125.06581985 | Eh |
| Potential Energy | -9217.13981887 | Eh |
| Kinetic Energy | 4603.80710837 | Eh |
| Virial Ratio | 2.00206907 | |
| Dispersion correction | -0.026308874 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.78572 | -55.67614 | 0.10958 |
| y | 26.03435 | -24.64695 | 1.38740 |
| z | 4.26546 | -5.35092 | -1.08547 |
| μ [Debye] | 4.48619 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.3327105 | Eh |
| Final Single Point Energy | -4613.35901937 | |
| CPCM Dielectric | -0.04509565 | Eh |
| Nuclear Repulsion | 3394.80453988 | Eh |
| Dispersion correction | -0.026308874 | Eh |
Report data
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