GENERAL INFO
| Title: | Cyclaniliprole_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348022 |
| 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 | 1.878878 |
| Br2 | C28 | 1.857245 |
| Cl3 | C22 | 1.726243 |
| Cl4 | C29 | 1.716462 |
| O5 | C17 | 1.223228 |
| O6 | C24 | 1.217461 |
| N7 | C15 | 1.460608 |
| N7 | H42 | 1.010679 |
| N7 | C17 | 1.334830 |
| N8 | C19 | 1.404898 |
| N8 | H44 | 1.018725 |
| N8 | C24 | 1.347249 |
| N9 | C25 | 1.364923 |
| N9 | C27 | 1.414512 |
| N9 | N10 | 1.330864 |
| N10 | C28 | 1.309083 |
| N11 | C27 | 1.316208 |
| N11 | C31 | 1.324881 |
| C12 | H33 | 1.085305 |
| C12 | C14 | 1.495822 |
| C12 | C13 | 1.496312 |
| C12 | C15 | 1.516759 |
| C13 | H35 | 1.082741 |
| C13 | H34 | 1.082922 |
| C13 | C14 | 1.499340 |
| C14 | H37 | 1.082594 |
| C14 | H36 | 1.083434 |
| C15 | H38 | 1.091995 |
| C15 | C16 | 1.519391 |
| C16 | H39 | 1.091787 |
| C16 | H40 | 1.090250 |
| C16 | H41 | 1.088778 |
| C17 | C18 | 1.503571 |
| C18 | C20 | 1.385235 |
| C18 | C19 | 1.396225 |
| C19 | C21 | 1.391039 |
| C20 | C22 | 1.385876 |
| C20 | H43 | 1.081991 |
| C21 | C23 | 1.387613 |
| C22 | C23 | 1.383280 |
| C23 | H45 | 1.081624 |
| C24 | C25 | 1.484003 |
| C25 | C26 | 1.372403 |
| C26 | C28 | 1.400191 |
| C26 | H46 | 1.077261 |
| C27 | C29 | 1.390287 |
| C29 | C30 | 1.385659 |
| C30 | H47 | 1.081679 |
| C30 | C32 | 1.383188 |
| C31 | H48 | 1.082208 |
| C31 | C32 | 1.384304 |
| C32 | H49 | 1.080679 |
Solvation input
| CPCM Dielectric | -0.03710634Eh |
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 | -7303.65410267 | Eh |
| Nuclear Repulsion | 4918.64564406 | Eh |
| Electronic Energy | -12222.29974673 | Eh |
| One Electron Energy | -19917.23573352 | Eh |
| Two Electron Energy | 7694.93598678 | Eh |
| Potential Energy | -14593.57204940 | Eh |
| Kinetic Energy | 7289.91794673 | Eh |
| Virial Ratio | 2.00188427 | |
| Dispersion correction | -0.035873758 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.95739 | 15.29724 | -1.66016 |
| y | -77.26781 | 75.97075 | -1.29705 |
| z | 16.96375 | -15.61931 | 1.34444 |
| μ [Debye] | 6.35246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65410267 | Eh |
| Final Single Point Energy | -7303.68997643 | |
| CPCM Dielectric | -0.03710634 | Eh |
| Nuclear Repulsion | 4918.64564406 | Eh |
| Dispersion correction | -0.035873758 | Eh |
Report data
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