GENERAL INFO
| Title: | Cyflumetofen_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347497 |
| 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 | 1.341295 |
| F2 | C27 | 1.334821 |
| F3 | C27 | 1.336976 |
| O4 | C28 | 1.441954 |
| O4 | C21 | 1.309012 |
| O5 | C20 | 1.196669 |
| O6 | C21 | 1.197853 |
| O7 | C32 | 1.409780 |
| O7 | C31 | 1.403196 |
| N8 | C23 | 1.148251 |
| C9 | C10 | 1.524032 |
| C9 | C11 | 1.527849 |
| C9 | C12 | 1.533243 |
| C9 | C13 | 1.533834 |
| C10 | C17 | 1.395183 |
| C10 | C16 | 1.391457 |
| C11 | H35 | 1.091361 |
| C11 | H34 | 1.091938 |
| C11 | H33 | 1.091581 |
| C12 | H37 | 1.090946 |
| C12 | H36 | 1.092169 |
| C12 | H38 | 1.091820 |
| C13 | H39 | 1.091098 |
| C13 | H40 | 1.092305 |
| C13 | H41 | 1.091813 |
| C14 | C23 | 1.460728 |
| C14 | C15 | 1.530767 |
| C14 | C21 | 1.546640 |
| C14 | C20 | 1.559453 |
| C15 | C19 | 1.390914 |
| C15 | C18 | 1.389059 |
| C16 | H42 | 1.081090 |
| C16 | C18 | 1.388108 |
| C17 | H43 | 1.082875 |
| C17 | C19 | 1.384413 |
| C18 | H44 | 1.081014 |
| C19 | H45 | 1.082262 |
| C20 | C22 | 1.495267 |
| C22 | C24 | 1.399668 |
| C22 | C25 | 1.389376 |
| C24 | C26 | 1.387092 |
| C24 | C27 | 1.501764 |
| C25 | C29 | 1.386381 |
| C25 | H46 | 1.082181 |
| C26 | H47 | 1.081042 |
| C26 | C30 | 1.387040 |
| C28 | C31 | 1.512312 |
| C28 | H49 | 1.089564 |
| C28 | H48 | 1.089778 |
| C29 | H50 | 1.081600 |
| C29 | C30 | 1.383285 |
| C30 | H51 | 1.081529 |
| C31 | H53 | 1.098521 |
| C31 | H52 | 1.092760 |
| C32 | H55 | 1.094281 |
| C32 | H56 | 1.089517 |
| C32 | H54 | 1.095908 |
Solvation input
| CPCM Dielectric | -0.03834824Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.35760250 | Eh |
| Nuclear Repulsion | 3406.43652749 | Eh |
| Electronic Energy | -4990.79412999 | Eh |
| One Electron Energy | -8943.97004933 | Eh |
| Two Electron Energy | 3953.17591935 | Eh |
| Potential Energy | -3162.23214296 | Eh |
| Kinetic Energy | 1577.87454047 | Eh |
| Virial Ratio | 2.00410873 | |
| Dispersion correction | -0.032679972 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.88717 | -35.61665 | -0.72948 |
| y | -23.43498 | 22.77905 | -0.65593 |
| z | -22.59091 | 20.20807 | -2.38285 |
| μ [Debye] | 6.54992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3576025 | Eh |
| Final Single Point Energy | -1584.39028247 | |
| CPCM Dielectric | -0.03834824 | Eh |
| Nuclear Repulsion | 3406.43652749 | Eh |
| Dispersion correction | -0.032679972 | Eh |
Report data
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