GENERAL INFO
| Title: | Cyclaniliprole_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348010 |
| 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 | 1.877069 |
| Br2 | C28 | 1.857552 |
| Cl3 | C22 | 1.727044 |
| Cl4 | C29 | 1.719147 |
| O5 | C17 | 1.228065 |
| O6 | C24 | 1.213369 |
| N7 | C17 | 1.333699 |
| N7 | H42 | 1.010145 |
| N7 | C15 | 1.457224 |
| N8 | C19 | 1.400661 |
| N8 | C24 | 1.356974 |
| N8 | H44 | 1.012836 |
| N9 | C25 | 1.357990 |
| N9 | C27 | 1.418625 |
| N9 | N10 | 1.328418 |
| N10 | C28 | 1.310727 |
| N11 | C31 | 1.325603 |
| N11 | C27 | 1.312797 |
| C12 | H33 | 1.086885 |
| C12 | C13 | 1.495147 |
| C12 | C14 | 1.496108 |
| C12 | C15 | 1.508284 |
| C13 | C14 | 1.499403 |
| C13 | H34 | 1.082718 |
| C13 | H35 | 1.083952 |
| C14 | H36 | 1.083864 |
| C14 | H37 | 1.082619 |
| C15 | C16 | 1.522000 |
| C15 | H38 | 1.090948 |
| C16 | H39 | 1.090425 |
| C16 | H40 | 1.092047 |
| C16 | H41 | 1.090472 |
| C17 | C18 | 1.502427 |
| C18 | C19 | 1.401972 |
| C18 | C20 | 1.387450 |
| C19 | C21 | 1.394649 |
| C20 | H43 | 1.082059 |
| C20 | C22 | 1.383798 |
| C21 | C23 | 1.387433 |
| C22 | C23 | 1.382214 |
| C23 | H45 | 1.081544 |
| C24 | C25 | 1.478066 |
| C25 | C26 | 1.374662 |
| C26 | H46 | 1.077850 |
| C26 | C28 | 1.399948 |
| C27 | C29 | 1.390146 |
| C29 | C30 | 1.383796 |
| C30 | C32 | 1.384753 |
| C30 | H47 | 1.081629 |
| C31 | H48 | 1.082928 |
| C31 | C32 | 1.384993 |
| C32 | H49 | 1.081128 |
Solvation input
| CPCM Dielectric | -0.04234479Eh |
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 | -7303.65929019 | Eh |
| Nuclear Repulsion | 4787.31665450 | Eh |
| Electronic Energy | -12090.97594469 | Eh |
| One Electron Energy | -19654.18625810 | Eh |
| Two Electron Energy | 7563.21031341 | Eh |
| Potential Energy | -14593.56011558 | Eh |
| Kinetic Energy | 7289.90082539 | Eh |
| Virial Ratio | 2.00188733 | |
| Dispersion correction | -0.029905819 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.65649 | -2.74250 | -1.08601 |
| y | -47.32369 | 45.91837 | -1.40531 |
| z | -76.27577 | 72.89930 | -3.37647 |
| μ [Debye] | 9.69717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65929019 | Eh |
| Final Single Point Energy | -7303.68919601 | |
| CPCM Dielectric | -0.04234479 | Eh |
| Nuclear Repulsion | 4787.3166545 | Eh |
| Dispersion correction | -0.029905819 | Eh |
Report data
This HTML file
