GENERAL INFO
| Title: | Fluvalinate-tau_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412181 |
| 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 | 1.736978 |
| F2 | C25 | 1.344102 |
| F3 | C25 | 1.341821 |
| F4 | C25 | 1.337136 |
| O5 | C16 | 1.422070 |
| O5 | C14 | 1.332398 |
| O6 | C14 | 1.201506 |
| O7 | C26 | 1.364340 |
| O7 | C30 | 1.366439 |
| N8 | C15 | 1.362222 |
| N8 | C11 | 1.440051 |
| N8 | H44 | 1.009342 |
| N9 | C27 | 1.148584 |
| C10 | C12 | 1.526167 |
| C10 | C13 | 1.524549 |
| C10 | C11 | 1.546215 |
| C10 | H36 | 1.096599 |
| C11 | H37 | 1.095559 |
| C11 | C14 | 1.526008 |
| C12 | H38 | 1.092506 |
| C12 | H39 | 1.089900 |
| C12 | H40 | 1.090992 |
| C13 | H41 | 1.091925 |
| C13 | H42 | 1.090773 |
| C13 | H43 | 1.089341 |
| C15 | C18 | 1.403401 |
| C15 | C17 | 1.405686 |
| C16 | H45 | 1.094201 |
| C16 | C27 | 1.469815 |
| C16 | C19 | 1.507598 |
| C17 | C21 | 1.379694 |
| C18 | H46 | 1.082216 |
| C18 | C22 | 1.379981 |
| C19 | C24 | 1.385150 |
| C19 | C23 | 1.391336 |
| C20 | C22 | 1.390772 |
| C20 | C25 | 1.491019 |
| C20 | C21 | 1.388515 |
| C21 | H47 | 1.081713 |
| C22 | H48 | 1.082703 |
| C23 | H49 | 1.084435 |
| C23 | C26 | 1.382482 |
| C24 | C28 | 1.390149 |
| C24 | H50 | 1.082603 |
| C26 | C29 | 1.391878 |
| C28 | H51 | 1.081923 |
| C28 | C29 | 1.384381 |
| C29 | H52 | 1.082903 |
| C30 | C32 | 1.389554 |
| C30 | C31 | 1.389768 |
| C31 | H53 | 1.082777 |
| C31 | C33 | 1.388889 |
| C32 | H54 | 1.083199 |
| C32 | C34 | 1.386710 |
| C33 | C35 | 1.388137 |
| C33 | H55 | 1.082849 |
| C34 | H56 | 1.082864 |
| C34 | C35 | 1.389146 |
| C35 | H57 | 1.082221 |
Solvation input
| CPCM Dielectric | -0.03984339Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.13039641 | Eh |
| Nuclear Repulsion | 4133.73796014 | Eh |
| Electronic Energy | -6232.86835655 | Eh |
| One Electron Energy | -11102.37343343 | Eh |
| Two Electron Energy | 4869.50507688 | Eh |
| Potential Energy | -4190.89868141 | Eh |
| Kinetic Energy | 2091.76828500 | Eh |
| Virial Ratio | 2.00351956 | |
| Dispersion correction | -0.039131105 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.15390 | -30.72888 | 1.42502 |
| y | 2.45427 | -2.37704 | 0.07723 |
| z | -22.15159 | 18.59813 | -3.55346 |
| μ [Debye] | 9.73336 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13039641 | Eh |
| Final Single Point Energy | -2099.16952752 | |
| CPCM Dielectric | -0.03984339 | Eh |
| Nuclear Repulsion | 4133.73796014 | Eh |
| Dispersion correction | -0.039131105 | Eh |
Report data
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