GENERAL INFO
| Title: | Chlorantraniliprole_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348119 |
| 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 | 1.858550 |
| Cl2 | C19 | 1.730755 |
| Cl3 | C24 | 1.716935 |
| O4 | C15 | 1.217447 |
| O5 | C21 | 1.223007 |
| N6 | C15 | 1.346087 |
| N6 | H29 | 1.010884 |
| N6 | C11 | 1.406692 |
| N7 | C22 | 1.416163 |
| N7 | N8 | 1.328682 |
| N7 | C14 | 1.353643 |
| N8 | C23 | 1.311272 |
| N9 | H36 | 1.007841 |
| N9 | C21 | 1.338239 |
| N9 | C28 | 1.442109 |
| N10 | C26 | 1.324468 |
| N10 | C22 | 1.313564 |
| C11 | C13 | 1.396088 |
| C11 | C12 | 1.399087 |
| C12 | C16 | 1.389008 |
| C12 | C18 | 1.497981 |
| C13 | C21 | 1.501408 |
| C13 | C17 | 1.390896 |
| C14 | C15 | 1.480243 |
| C14 | C20 | 1.373646 |
| C16 | C19 | 1.382849 |
| C16 | H30 | 1.082329 |
| C17 | C19 | 1.381931 |
| C17 | H31 | 1.081852 |
| C18 | H32 | 1.091417 |
| C18 | H33 | 1.092538 |
| C18 | H34 | 1.088337 |
| C20 | H35 | 1.077836 |
| C20 | C23 | 1.401913 |
| C22 | C24 | 1.387869 |
| C24 | C25 | 1.385110 |
| C25 | H37 | 1.081528 |
| C25 | C27 | 1.384073 |
| C26 | H38 | 1.082653 |
| C26 | C27 | 1.385997 |
| C27 | H39 | 1.080950 |
| C28 | H40 | 1.086758 |
| C28 | H41 | 1.086808 |
| C28 | H42 | 1.091307 |
Solvation input
| CPCM Dielectric | -0.05119688Eh |
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 | -4613.33310577 | Eh |
| Nuclear Repulsion | 3408.49849582 | Eh |
| Electronic Energy | -8021.83160159 | Eh |
| One Electron Energy | -13162.77467111 | Eh |
| Two Electron Energy | 5140.94306952 | Eh |
| Potential Energy | -9217.13888349 | Eh |
| Kinetic Energy | 4603.80577772 | Eh |
| Virial Ratio | 2.00206945 | |
| Dispersion correction | -0.026118865 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 59.21052 | -57.64691 | 1.56360 |
| y | 28.39248 | -28.24955 | 0.14293 |
| z | 14.55139 | -13.34604 | 1.20535 |
| μ [Debye] | 5.03132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.33310577 | Eh |
| Final Single Point Energy | -4613.35922464 | |
| CPCM Dielectric | -0.05119688 | Eh |
| Nuclear Repulsion | 3408.49849582 | Eh |
| Dispersion correction | -0.026118865 | Eh |
Report data
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