GENERAL INFO
| Title: | Cyflumetofen_CONF918_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347362 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.337083 |
| F2 | C27 | 1.332513 |
| F3 | C27 | 1.345410 |
| O4 | C21 | 1.306702 |
| O4 | C28 | 1.439480 |
| O5 | C20 | 1.198807 |
| O6 | C21 | 1.201428 |
| O7 | C32 | 1.409557 |
| O7 | C31 | 1.406437 |
| N8 | C23 | 1.149512 |
| C9 | C10 | 1.522628 |
| C9 | C13 | 1.527496 |
| C9 | C11 | 1.533070 |
| C9 | C12 | 1.534068 |
| C10 | C16 | 1.391146 |
| C10 | C17 | 1.396544 |
| C11 | H34 | 1.091670 |
| C11 | H35 | 1.091431 |
| C11 | H33 | 1.090426 |
| C12 | H37 | 1.091346 |
| C12 | H38 | 1.092078 |
| C12 | H36 | 1.091782 |
| C13 | H41 | 1.090960 |
| C13 | H39 | 1.091599 |
| C13 | H40 | 1.091208 |
| C14 | C20 | 1.552033 |
| C14 | C21 | 1.541286 |
| C14 | C23 | 1.461518 |
| C14 | C15 | 1.532721 |
| C15 | C18 | 1.385884 |
| C15 | C19 | 1.391895 |
| C16 | H42 | 1.081008 |
| C16 | C18 | 1.389586 |
| C17 | H43 | 1.082584 |
| C17 | C19 | 1.382272 |
| C18 | H44 | 1.081791 |
| C19 | H45 | 1.083071 |
| C20 | C22 | 1.496140 |
| C22 | C25 | 1.389020 |
| C22 | C24 | 1.397718 |
| C24 | C27 | 1.500218 |
| C24 | C26 | 1.386719 |
| C25 | C29 | 1.386825 |
| C25 | H46 | 1.081718 |
| C26 | C30 | 1.387359 |
| C26 | H47 | 1.081209 |
| C28 | C31 | 1.506504 |
| C28 | H49 | 1.089417 |
| C28 | H48 | 1.088214 |
| C29 | C30 | 1.384193 |
| C29 | H50 | 1.081339 |
| C30 | H51 | 1.081235 |
| C31 | H52 | 1.098118 |
| C31 | H53 | 1.098077 |
| C32 | H54 | 1.095727 |
| C32 | H56 | 1.089262 |
| C32 | H55 | 1.095716 |
Solvation input
| CPCM Dielectric | -0.05013059Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.34504799 | Eh |
| Nuclear Repulsion | 3450.14095712 | Eh |
| Electronic Energy | -5034.48600510 | Eh |
| One Electron Energy | -9031.61502686 | Eh |
| Two Electron Energy | 3997.12902175 | Eh |
| Potential Energy | -3162.24770712 | Eh |
| Kinetic Energy | 1577.90265913 | Eh |
| Virial Ratio | 2.00408288 | |
| Dispersion correction | -0.034798513 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 74.34901 | -70.42392 | 3.92509 |
| y | -11.27032 | 13.01600 | 1.74568 |
| z | -13.49300 | 13.29581 | -0.19718 |
| μ [Debye] | 10.93051 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34504799 | Eh |
| Final Single Point Energy | -1584.3798465 | |
| CPCM Dielectric | -0.05013059 | Eh |
| Nuclear Repulsion | 3450.14095712 | Eh |
| Dispersion correction | -0.034798513 | Eh |
Report data
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