GENERAL INFO
| Title: | Cyclaniliprole_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348015 |
| 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 | 1.877892 |
| Br2 | C28 | 1.858060 |
| Cl3 | C22 | 1.725753 |
| Cl4 | C29 | 1.716431 |
| O5 | C17 | 1.222378 |
| O6 | C24 | 1.217455 |
| N7 | H42 | 1.010780 |
| N7 | C15 | 1.457445 |
| N7 | C17 | 1.332928 |
| N8 | H44 | 1.010774 |
| N8 | C24 | 1.349287 |
| N8 | C19 | 1.410712 |
| N9 | C27 | 1.420549 |
| N9 | N10 | 1.325555 |
| N9 | C25 | 1.356731 |
| N10 | C28 | 1.312752 |
| N11 | C31 | 1.326483 |
| N11 | C27 | 1.312125 |
| C12 | H33 | 1.086846 |
| C12 | C14 | 1.495961 |
| C12 | C13 | 1.495987 |
| C12 | C15 | 1.510155 |
| C13 | C14 | 1.499335 |
| C13 | H34 | 1.083070 |
| C13 | H35 | 1.082971 |
| C14 | H36 | 1.083960 |
| C14 | H37 | 1.082604 |
| C15 | H38 | 1.092160 |
| C15 | C16 | 1.520546 |
| C16 | H39 | 1.092644 |
| C16 | H40 | 1.090496 |
| C16 | H41 | 1.089814 |
| C17 | C18 | 1.504724 |
| C18 | C20 | 1.386317 |
| C18 | C19 | 1.390917 |
| C19 | C21 | 1.393191 |
| C20 | H43 | 1.081922 |
| C20 | C22 | 1.383356 |
| C21 | C23 | 1.385081 |
| C22 | C23 | 1.386086 |
| C23 | H45 | 1.081439 |
| C24 | C25 | 1.474884 |
| C25 | C26 | 1.375916 |
| C26 | C28 | 1.398627 |
| C26 | H46 | 1.077663 |
| C27 | C29 | 1.388354 |
| C29 | C30 | 1.383440 |
| C30 | C32 | 1.385210 |
| C30 | H47 | 1.081439 |
| C31 | H48 | 1.082859 |
| C31 | C32 | 1.384879 |
| C32 | H49 | 1.080983 |
Solvation input
| CPCM Dielectric | -0.04153171Eh |
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 | -7303.65827403 | Eh |
| Nuclear Repulsion | 4902.85773209 | Eh |
| Electronic Energy | -12206.51600612 | Eh |
| One Electron Energy | -19883.91916706 | Eh |
| Two Electron Energy | 7677.40316094 | Eh |
| Potential Energy | -14593.57872537 | Eh |
| Kinetic Energy | 7289.92045133 | Eh |
| Virial Ratio | 2.00188450 | |
| Dispersion correction | -0.034985058 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.55684 | -3.48761 | 0.06923 |
| y | -58.94500 | 59.53049 | 0.58550 |
| z | -59.78963 | 57.92508 | -1.86455 |
| μ [Debye] | 4.97060 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65827403 | Eh |
| Final Single Point Energy | -7303.69325909 | |
| CPCM Dielectric | -0.04153171 | Eh |
| Nuclear Repulsion | 4902.85773209 | Eh |
| Dispersion correction | -0.034985058 | Eh |
Report data
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