GENERAL INFO
| Title: | Fluvalinate-tau_CONF62_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412153 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.736736 |
| F2 | C25 | 1.344008 |
| F3 | C25 | 1.341677 |
| F4 | C25 | 1.336865 |
| O5 | C16 | 1.421239 |
| O5 | C14 | 1.330420 |
| O6 | C14 | 1.203949 |
| O7 | C26 | 1.365954 |
| O7 | C30 | 1.369833 |
| N8 | C15 | 1.365619 |
| N8 | C11 | 1.437226 |
| N8 | H44 | 1.009237 |
| N9 | C27 | 1.150336 |
| C10 | C11 | 1.540867 |
| C10 | H36 | 1.092584 |
| C10 | C13 | 1.522659 |
| C10 | C12 | 1.525253 |
| C11 | H37 | 1.094036 |
| C11 | C14 | 1.525070 |
| C12 | H39 | 1.091312 |
| C12 | H40 | 1.090169 |
| C12 | H38 | 1.092105 |
| C13 | H42 | 1.090170 |
| C13 | H41 | 1.089988 |
| C13 | H43 | 1.090953 |
| C15 | C18 | 1.403029 |
| C15 | C17 | 1.404253 |
| C16 | C27 | 1.468543 |
| C16 | H45 | 1.093906 |
| C16 | C19 | 1.507583 |
| C17 | C21 | 1.379855 |
| C18 | H46 | 1.080978 |
| C18 | C22 | 1.378445 |
| C19 | C24 | 1.385463 |
| C19 | C23 | 1.391048 |
| C20 | C22 | 1.391025 |
| C20 | C25 | 1.488467 |
| C20 | C21 | 1.386659 |
| C21 | H47 | 1.081450 |
| C22 | H48 | 1.082325 |
| C23 | C26 | 1.383278 |
| C23 | H49 | 1.084572 |
| C24 | C28 | 1.389553 |
| C24 | H50 | 1.082043 |
| C26 | C29 | 1.391945 |
| C28 | H51 | 1.081539 |
| C28 | C29 | 1.384475 |
| C29 | H52 | 1.082332 |
| C30 | C32 | 1.389387 |
| C30 | C31 | 1.388049 |
| C31 | H53 | 1.082396 |
| C31 | C33 | 1.386818 |
| C32 | H54 | 1.082654 |
| C32 | C34 | 1.388205 |
| C33 | H55 | 1.081984 |
| C33 | C35 | 1.388319 |
| C34 | H56 | 1.082017 |
| C34 | C35 | 1.388197 |
| C35 | H57 | 1.081635 |
Solvation input
| CPCM Dielectric | -0.04706424Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.11949140 | Eh |
| Nuclear Repulsion | 4126.46915231 | Eh |
| Electronic Energy | -6225.58864371 | Eh |
| One Electron Energy | -11087.75198511 | Eh |
| Two Electron Energy | 4862.16334140 | Eh |
| Potential Energy | -4190.92026716 | Eh |
| Kinetic Energy | 2091.80077576 | Eh |
| Virial Ratio | 2.00349876 | |
| Dispersion correction | -0.038925291 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.66325 | -28.51163 | 1.15161 |
| y | 1.47957 | -1.11304 | 0.36653 |
| z | -19.04588 | 15.79266 | -3.25322 |
| μ [Debye] | 8.82118 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.1194914 | Eh |
| Final Single Point Energy | -2099.15841669 | |
| CPCM Dielectric | -0.04706424 | Eh |
| Nuclear Repulsion | 4126.46915231 | Eh |
| Dispersion correction | -0.038925291 | Eh |
Report data
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