GENERAL INFO
| Title: | Fluvalinate-tau_CONF59_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/418971 |
| 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 | 1.735557 |
| F2 | C25 | 1.335612 |
| F3 | C25 | 1.343400 |
| F4 | C25 | 1.343751 |
| O5 | C16 | 1.422026 |
| O5 | C14 | 1.335596 |
| O6 | C14 | 1.202854 |
| O7 | C30 | 1.372270 |
| O7 | C26 | 1.365207 |
| N8 | H44 | 1.008957 |
| N8 | C15 | 1.364868 |
| N8 | C11 | 1.436141 |
| N9 | C27 | 1.150235 |
| C10 | C13 | 1.523355 |
| C10 | C11 | 1.545130 |
| C10 | C12 | 1.525599 |
| C10 | H36 | 1.093109 |
| C11 | H37 | 1.092761 |
| C11 | C14 | 1.520050 |
| C12 | H40 | 1.090160 |
| C12 | H38 | 1.092166 |
| C12 | H39 | 1.090709 |
| C13 | H43 | 1.090222 |
| C13 | H41 | 1.090839 |
| C13 | H42 | 1.090353 |
| C15 | C18 | 1.401275 |
| C15 | C17 | 1.407790 |
| C16 | C27 | 1.466153 |
| C16 | C19 | 1.511077 |
| C16 | H45 | 1.092703 |
| C17 | C21 | 1.376741 |
| C18 | H46 | 1.081110 |
| C18 | C22 | 1.382721 |
| C19 | C24 | 1.386526 |
| C19 | C23 | 1.390197 |
| C20 | C25 | 1.490645 |
| C20 | C22 | 1.387220 |
| C20 | C21 | 1.391461 |
| C21 | H47 | 1.082694 |
| C22 | H48 | 1.081151 |
| C23 | H49 | 1.083891 |
| C23 | C26 | 1.385195 |
| C24 | H50 | 1.082125 |
| C24 | C28 | 1.388311 |
| C26 | C29 | 1.390870 |
| C28 | H51 | 1.081544 |
| C28 | C29 | 1.384488 |
| C29 | H52 | 1.082102 |
| C30 | C31 | 1.386557 |
| C30 | C32 | 1.389003 |
| C31 | C33 | 1.387789 |
| C31 | H53 | 1.082463 |
| C32 | H54 | 1.082678 |
| C32 | C34 | 1.387203 |
| C33 | C35 | 1.387805 |
| C33 | H55 | 1.081978 |
| C34 | H56 | 1.082020 |
| C34 | C35 | 1.388888 |
| C35 | H57 | 1.081646 |
Solvation input
| CPCM Dielectric | -0.04487259Eh |
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 | -2099.11839647 | Eh |
| Nuclear Repulsion | 4078.96575773 | Eh |
| Electronic Energy | -6178.08415420 | Eh |
| One Electron Energy | -10992.50573312 | Eh |
| Two Electron Energy | 4814.42157891 | Eh |
| Potential Energy | -4190.90950788 | Eh |
| Kinetic Energy | 2091.79111141 | Eh |
| Virial Ratio | 2.00350288 | |
| Dispersion correction | -0.038324536 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.68128 | -27.76549 | -0.08421 |
| y | -11.23872 | 11.79150 | 0.55278 |
| z | 17.81077 | -17.33283 | 0.47794 |
| μ [Debye] | 1.86970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11839647 | Eh |
| Final Single Point Energy | -2099.156721 | |
| CPCM Dielectric | -0.04487259 | Eh |
| Nuclear Repulsion | 4078.96575773 | Eh |
| Dispersion correction | -0.038324536 | Eh |
Report data
This HTML file
