GENERAL INFO
| Title: | Fluvalinate-tau_CONF25_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460120 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.735554 |
| F2 | C25 | 1.337410 |
| F3 | C25 | 1.337633 |
| F4 | C25 | 1.340051 |
| O5 | C16 | 1.432076 |
| O5 | C14 | 1.340036 |
| O6 | C14 | 1.196744 |
| O7 | C26 | 1.354638 |
| O7 | C30 | 1.367800 |
| N8 | C15 | 1.369504 |
| N8 | C11 | 1.436994 |
| N8 | H44 | 1.006832 |
| N9 | C27 | 1.148342 |
| C10 | C12 | 1.525738 |
| C10 | C13 | 1.526414 |
| C10 | H36 | 1.094841 |
| C10 | C11 | 1.541881 |
| C11 | H37 | 1.093934 |
| C11 | C14 | 1.527513 |
| C12 | H38 | 1.090251 |
| C12 | H39 | 1.089719 |
| C12 | H40 | 1.090954 |
| C13 | H42 | 1.089731 |
| C13 | H41 | 1.091133 |
| C13 | H43 | 1.090190 |
| C15 | C18 | 1.398648 |
| C15 | C17 | 1.405691 |
| C16 | C27 | 1.462882 |
| C16 | H45 | 1.094033 |
| C16 | C19 | 1.508923 |
| C17 | C21 | 1.377407 |
| C18 | H46 | 1.080642 |
| C18 | C22 | 1.382166 |
| C19 | C23 | 1.387513 |
| C19 | C24 | 1.390046 |
| C20 | C21 | 1.390427 |
| C20 | C22 | 1.384503 |
| C20 | C25 | 1.494222 |
| C21 | H47 | 1.081897 |
| C22 | H48 | 1.079844 |
| C23 | H49 | 1.082119 |
| C23 | C26 | 1.390228 |
| C24 | H50 | 1.082718 |
| C24 | C28 | 1.385279 |
| C26 | C29 | 1.388511 |
| C28 | H51 | 1.081856 |
| C28 | C29 | 1.385557 |
| C29 | H52 | 1.081833 |
| C30 | C32 | 1.388011 |
| C30 | C31 | 1.388058 |
| C31 | H53 | 1.081082 |
| C31 | C33 | 1.386514 |
| C32 | H54 | 1.082048 |
| C32 | C34 | 1.385470 |
| C33 | H55 | 1.082075 |
| C33 | C35 | 1.386385 |
| C34 | H56 | 1.081938 |
| C34 | C35 | 1.387369 |
| C35 | H57 | 1.081460 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10320739 | Eh |
| Nuclear Repulsion | 4163.24237187 | Eh |
| Electronic Energy | -6262.34557926 | Eh |
| One Electron Energy | -11160.36424018 | Eh |
| Two Electron Energy | 4898.01866091 | Eh |
| Potential Energy | -4190.96892944 | Eh |
| Kinetic Energy | 2091.86572205 | Eh |
| Virial Ratio | 2.00345982 | |
| Dispersion correction | -0.041200409 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.02619 | -35.36279 | 0.66340 |
| y | -2.92389 | 3.86513 | 0.94124 |
| z | -17.61101 | 17.04146 | -0.56955 |
| μ [Debye] | 3.26541 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10320739 | Eh |
| Final Single Point Energy | -2099.1444078 | |
| Nuclear Repulsion | 4163.24237187 | Eh |
| Dispersion correction | -0.041200409 | Eh |
Report data
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