GENERAL INFO
| Title: | Cyflumetofen_CONF887_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347458 |
| 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 | 1.343583 |
| F2 | C27 | 1.337769 |
| F3 | C27 | 1.333242 |
| O4 | C21 | 1.308172 |
| O4 | C28 | 1.438625 |
| O5 | C20 | 1.197715 |
| O6 | C21 | 1.199144 |
| O7 | C32 | 1.405787 |
| O7 | C31 | 1.402009 |
| N8 | C23 | 1.148009 |
| C9 | C11 | 1.533796 |
| C9 | C12 | 1.533746 |
| C9 | C10 | 1.523774 |
| C9 | C13 | 1.527532 |
| C10 | C16 | 1.390366 |
| C10 | C17 | 1.397248 |
| C11 | H35 | 1.091099 |
| C11 | H33 | 1.092190 |
| C11 | H34 | 1.091774 |
| C12 | H36 | 1.090932 |
| C12 | H37 | 1.092211 |
| C12 | H38 | 1.091765 |
| C13 | H41 | 1.091740 |
| C13 | H40 | 1.091338 |
| C13 | H39 | 1.091819 |
| C14 | C15 | 1.532032 |
| C14 | C23 | 1.461915 |
| C14 | C21 | 1.540667 |
| C14 | C20 | 1.557220 |
| C15 | C18 | 1.386719 |
| C15 | C19 | 1.393654 |
| C16 | H42 | 1.081144 |
| C16 | C18 | 1.388890 |
| C17 | H43 | 1.082899 |
| C17 | C19 | 1.383153 |
| C18 | H44 | 1.082422 |
| C19 | H45 | 1.081542 |
| C20 | C22 | 1.496240 |
| C22 | C24 | 1.397975 |
| C22 | C25 | 1.389053 |
| C24 | C26 | 1.386980 |
| C24 | C27 | 1.501401 |
| C25 | C29 | 1.386890 |
| C25 | H46 | 1.081510 |
| C26 | C30 | 1.386976 |
| C26 | H47 | 1.081310 |
| C28 | C31 | 1.508111 |
| C28 | H48 | 1.090423 |
| C28 | H49 | 1.088761 |
| C29 | C30 | 1.383739 |
| C29 | H50 | 1.081635 |
| C30 | H51 | 1.081590 |
| C31 | H52 | 1.098604 |
| C31 | H53 | 1.099484 |
| C32 | H56 | 1.089468 |
| C32 | H55 | 1.096544 |
| C32 | H54 | 1.096216 |
Solvation input
| CPCM Dielectric | -0.04080546Eh |
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 | -1584.35704966 | Eh |
| Nuclear Repulsion | 3448.19332189 | Eh |
| Electronic Energy | -5032.55037156 | Eh |
| One Electron Energy | -9028.04429593 | Eh |
| Two Electron Energy | 3995.49392438 | Eh |
| Potential Energy | -3162.24834419 | Eh |
| Kinetic Energy | 1577.89129452 | Eh |
| Virial Ratio | 2.00409772 | |
| Dispersion correction | -0.033252344 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.94497 | -55.17138 | 2.77359 |
| y | 7.17792 | -4.55356 | 2.62436 |
| z | -12.14779 | 11.62047 | -0.52732 |
| μ [Debye] | 9.79768 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35704966 | Eh |
| Final Single Point Energy | -1584.39030201 | |
| CPCM Dielectric | -0.04080546 | Eh |
| Nuclear Repulsion | 3448.19332189 | Eh |
| Dispersion correction | -0.033252344 | Eh |
Report data
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