GENERAL INFO
| Title: | Cyclaniliprole_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348019 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H17Br2Cl2N5O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C21 | 1.878762 |
| Br2 | C28 | 1.857645 |
| Cl3 | C22 | 1.726140 |
| Cl4 | C29 | 1.715364 |
| O5 | C17 | 1.223745 |
| O6 | C24 | 1.217426 |
| N7 | C17 | 1.333635 |
| N7 | H42 | 1.010167 |
| N7 | C15 | 1.457880 |
| N8 | H44 | 1.018074 |
| N8 | C24 | 1.348556 |
| N8 | C19 | 1.404071 |
| N9 | N10 | 1.331066 |
| N9 | C27 | 1.415329 |
| N9 | C25 | 1.364442 |
| N10 | C28 | 1.309606 |
| N11 | C31 | 1.325392 |
| N11 | C27 | 1.316363 |
| C12 | H33 | 1.087019 |
| C12 | C13 | 1.495746 |
| C12 | C15 | 1.506186 |
| C12 | C14 | 1.495080 |
| C13 | H35 | 1.083694 |
| C13 | H34 | 1.082559 |
| C13 | C14 | 1.498801 |
| C14 | H37 | 1.082492 |
| C14 | H36 | 1.083673 |
| C15 | C16 | 1.523317 |
| C15 | H38 | 1.092841 |
| C16 | H41 | 1.090977 |
| C16 | H39 | 1.090003 |
| C16 | H40 | 1.090621 |
| C17 | C18 | 1.503052 |
| C18 | C19 | 1.396528 |
| C18 | C20 | 1.385035 |
| C19 | C21 | 1.391228 |
| C20 | H43 | 1.082087 |
| C20 | C22 | 1.385491 |
| C21 | C23 | 1.387747 |
| C22 | C23 | 1.382930 |
| C23 | H45 | 1.081541 |
| C24 | C25 | 1.483457 |
| C25 | C26 | 1.372032 |
| C26 | H46 | 1.077201 |
| C26 | C28 | 1.399209 |
| C27 | C29 | 1.389896 |
| C29 | C30 | 1.385445 |
| C30 | H47 | 1.081570 |
| C30 | C32 | 1.382941 |
| C31 | C32 | 1.384394 |
| C31 | H48 | 1.082221 |
| C32 | H49 | 1.080762 |
Solvation input
| CPCM Dielectric | -0.03600493Eh |
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 | -7303.65639186 | Eh |
| Nuclear Repulsion | 4860.18917929 | Eh |
| Electronic Energy | -12163.84557115 | Eh |
| One Electron Energy | -19800.18564611 | Eh |
| Two Electron Energy | 7636.34007496 | Eh |
| Potential Energy | -14593.58911426 | Eh |
| Kinetic Energy | 7289.93272240 | Eh |
| Virial Ratio | 2.00188255 | |
| Dispersion correction | -0.034597484 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.77096 | 5.51181 | -1.25915 |
| y | -47.67758 | 47.59755 | -0.08003 |
| z | -75.26508 | 73.05352 | -2.21156 |
| μ [Debye] | 6.47179 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65639186 | Eh |
| Final Single Point Energy | -7303.69098935 | |
| CPCM Dielectric | -0.03600493 | Eh |
| Nuclear Repulsion | 4860.18917929 | Eh |
| Dispersion correction | -0.034597484 | Eh |
Report data
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