GENERAL INFO
| Title: | Chlorantraniliprole_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348123 |
| 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 | 1.858302 |
| Cl2 | C19 | 1.731010 |
| Cl3 | C24 | 1.717450 |
| O4 | C15 | 1.218805 |
| O5 | C21 | 1.223242 |
| N6 | H29 | 1.010179 |
| N6 | C15 | 1.346788 |
| N6 | C11 | 1.407111 |
| N7 | C14 | 1.355556 |
| N7 | N8 | 1.326023 |
| N7 | C22 | 1.420862 |
| N8 | C23 | 1.312441 |
| N9 | H36 | 1.007628 |
| N9 | C21 | 1.337064 |
| N9 | C28 | 1.442900 |
| N10 | C26 | 1.326221 |
| N10 | C22 | 1.311534 |
| C11 | C13 | 1.396189 |
| C11 | C12 | 1.397703 |
| C12 | C16 | 1.389861 |
| C12 | C18 | 1.498170 |
| C13 | C21 | 1.500968 |
| C13 | C17 | 1.389542 |
| C14 | C15 | 1.477063 |
| C14 | C20 | 1.376515 |
| C16 | H30 | 1.082367 |
| C16 | C19 | 1.382938 |
| C17 | C19 | 1.382985 |
| C17 | H31 | 1.082103 |
| C18 | H34 | 1.091082 |
| C18 | H33 | 1.088376 |
| C18 | H32 | 1.092437 |
| C20 | C23 | 1.398208 |
| C20 | H35 | 1.077943 |
| C22 | C24 | 1.388089 |
| C24 | C25 | 1.383592 |
| C25 | H37 | 1.081667 |
| C25 | C27 | 1.384576 |
| C26 | H38 | 1.082648 |
| C26 | C27 | 1.385651 |
| C27 | H39 | 1.080925 |
| C28 | H41 | 1.088175 |
| C28 | H40 | 1.089986 |
| C28 | H42 | 1.093773 |
Solvation input
| CPCM Dielectric | -0.05055019Eh |
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 | -4613.33334224 | Eh |
| Nuclear Repulsion | 3404.78168916 | Eh |
| Electronic Energy | -8018.11503139 | Eh |
| One Electron Energy | -13155.19036671 | Eh |
| Two Electron Energy | 5137.07533532 | Eh |
| Potential Energy | -9217.12159661 | Eh |
| Kinetic Energy | 4603.78825437 | Eh |
| Virial Ratio | 2.00207331 | |
| Dispersion correction | -0.025094484 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.19660 | -55.71183 | 1.48476 |
| y | 27.81995 | -27.29688 | 0.52307 |
| z | 10.45293 | -8.59974 | 1.85319 |
| μ [Debye] | 6.18050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.33334224 | Eh |
| Final Single Point Energy | -4613.35843672 | |
| CPCM Dielectric | -0.05055019 | Eh |
| Nuclear Repulsion | 3404.78168916 | Eh |
| Dispersion correction | -0.025094484 | Eh |
Report data
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