GENERAL INFO
| Title: | Cyclaniliprole_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348018 |
| 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 | 1.878371 |
| Br2 | C28 | 1.857286 |
| Cl3 | C22 | 1.726070 |
| Cl4 | C29 | 1.715327 |
| O5 | C17 | 1.222162 |
| O6 | C24 | 1.217102 |
| N7 | C17 | 1.336125 |
| N7 | H42 | 1.010190 |
| N7 | C15 | 1.452519 |
| N8 | H44 | 1.017680 |
| N8 | C24 | 1.348251 |
| N8 | C19 | 1.404588 |
| N9 | N10 | 1.330738 |
| N9 | C27 | 1.415350 |
| N9 | C25 | 1.362702 |
| N10 | C28 | 1.309807 |
| N11 | C27 | 1.316210 |
| N11 | C31 | 1.324912 |
| C12 | H33 | 1.085450 |
| C12 | C15 | 1.515790 |
| C12 | C13 | 1.496345 |
| C12 | C14 | 1.493353 |
| C13 | C14 | 1.500880 |
| C13 | H34 | 1.082735 |
| C13 | H35 | 1.083984 |
| C14 | H37 | 1.082779 |
| C14 | H36 | 1.083398 |
| C15 | C16 | 1.521531 |
| C15 | H38 | 1.091847 |
| C16 | H40 | 1.090657 |
| C16 | H39 | 1.092490 |
| C16 | H41 | 1.090195 |
| C17 | C18 | 1.503267 |
| C18 | C19 | 1.396059 |
| C18 | C20 | 1.385184 |
| C19 | C21 | 1.391148 |
| C20 | H43 | 1.082204 |
| C20 | C22 | 1.385573 |
| C21 | C23 | 1.387531 |
| C22 | C23 | 1.383179 |
| C23 | H45 | 1.081389 |
| C24 | C25 | 1.482849 |
| C25 | C26 | 1.372311 |
| C26 | C28 | 1.399569 |
| C26 | H46 | 1.077226 |
| C27 | C29 | 1.389316 |
| C29 | C30 | 1.385359 |
| C30 | C32 | 1.382920 |
| C30 | H47 | 1.081564 |
| C31 | C32 | 1.384738 |
| C31 | H48 | 1.082279 |
| C32 | H49 | 1.080676 |
Solvation input
| CPCM Dielectric | -0.03656965Eh |
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 | -7303.65526949 | Eh |
| Nuclear Repulsion | 4867.94947683 | Eh |
| Electronic Energy | -12171.60474633 | Eh |
| One Electron Energy | -19815.45228939 | Eh |
| Two Electron Energy | 7643.84754307 | Eh |
| Potential Energy | -14593.58537658 | Eh |
| Kinetic Energy | 7289.93010709 | Eh |
| Virial Ratio | 2.00188276 | |
| Dispersion correction | -0.034320438 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.92971 | 9.72327 | -1.20644 |
| y | -51.02406 | 50.83541 | -0.18866 |
| z | -75.53955 | 73.34789 | -2.19166 |
| μ [Debye] | 6.37705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65526949 | Eh |
| Final Single Point Energy | -7303.68958993 | |
| CPCM Dielectric | -0.03656965 | Eh |
| Nuclear Repulsion | 4867.94947683 | Eh |
| Dispersion correction | -0.034320438 | Eh |
Report data
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