GENERAL INFO
| Title: | Fluvalinate-tau_CONF6_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460128 |
| 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 | 1.734999 |
| F2 | C25 | 1.336969 |
| F3 | C25 | 1.340042 |
| F4 | C25 | 1.337971 |
| O5 | C14 | 1.339992 |
| O5 | C16 | 1.431200 |
| O6 | C14 | 1.196320 |
| O7 | C26 | 1.354885 |
| O7 | C30 | 1.368904 |
| N8 | C15 | 1.369074 |
| N8 | C11 | 1.438264 |
| N8 | H44 | 1.008310 |
| N9 | C27 | 1.148274 |
| C10 | H36 | 1.096962 |
| C10 | C13 | 1.525829 |
| C10 | C12 | 1.525364 |
| C10 | C11 | 1.539151 |
| C11 | H37 | 1.094809 |
| C11 | C14 | 1.526867 |
| C12 | H39 | 1.088745 |
| C12 | H38 | 1.091732 |
| C12 | H40 | 1.090142 |
| C13 | H42 | 1.089683 |
| C13 | H41 | 1.091257 |
| C13 | H43 | 1.090114 |
| C15 | C18 | 1.398555 |
| C15 | C17 | 1.406130 |
| C16 | H45 | 1.094036 |
| C16 | C27 | 1.462636 |
| C16 | C19 | 1.508245 |
| C17 | C21 | 1.376955 |
| C18 | H46 | 1.080689 |
| C18 | C22 | 1.383020 |
| C19 | C24 | 1.390172 |
| C19 | C23 | 1.386954 |
| C20 | C22 | 1.384819 |
| C20 | C25 | 1.494259 |
| C20 | C21 | 1.390471 |
| C21 | H47 | 1.081944 |
| C22 | H48 | 1.080065 |
| C23 | H49 | 1.082308 |
| C23 | C26 | 1.390119 |
| C24 | H50 | 1.082741 |
| C24 | C28 | 1.385065 |
| C26 | C29 | 1.388272 |
| C28 | H51 | 1.081861 |
| C28 | C29 | 1.385799 |
| C29 | H52 | 1.081863 |
| C30 | C32 | 1.387227 |
| C30 | C31 | 1.388410 |
| C31 | H53 | 1.081539 |
| C31 | C33 | 1.386114 |
| C32 | H54 | 1.082127 |
| C32 | C34 | 1.386241 |
| C33 | H55 | 1.082255 |
| C33 | C35 | 1.387202 |
| C34 | H56 | 1.082129 |
| C34 | C35 | 1.387178 |
| C35 | H57 | 1.081604 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10516600 | Eh |
| Nuclear Repulsion | 4139.90263833 | Eh |
| Electronic Energy | -6239.00780433 | Eh |
| One Electron Energy | -11113.59816236 | Eh |
| Two Electron Energy | 4874.59035803 | Eh |
| Potential Energy | -4190.96818808 | Eh |
| Kinetic Energy | 2091.86302208 | Eh |
| Virial Ratio | 2.00346205 | |
| Dispersion correction | -0.040387972 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.83708 | -36.26427 | 0.57282 |
| y | 1.19950 | -0.22161 | 0.97789 |
| z | -15.21192 | 14.61555 | -0.59637 |
| μ [Debye] | 3.25514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.105166 | Eh |
| Final Single Point Energy | -2099.14555398 | |
| Nuclear Repulsion | 4139.90263833 | Eh |
| Dispersion correction | -0.040387972 | Eh |
Report data
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