GENERAL INFO
| Title: | Cyflumetofen_CONF465_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347659 |
| 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 | 1.339645 |
| F2 | C27 | 1.334048 |
| F3 | C27 | 1.335969 |
| O4 | C21 | 1.317287 |
| O4 | C28 | 1.428433 |
| O5 | C20 | 1.191565 |
| O6 | C21 | 1.194907 |
| O7 | C31 | 1.394881 |
| O7 | C32 | 1.399161 |
| N8 | C23 | 1.149013 |
| C9 | C10 | 1.524021 |
| C9 | C12 | 1.534880 |
| C9 | C11 | 1.528467 |
| C9 | C13 | 1.534439 |
| C10 | C16 | 1.393490 |
| C10 | C17 | 1.391364 |
| C11 | H35 | 1.091681 |
| C11 | H34 | 1.090850 |
| C11 | H33 | 1.091080 |
| C12 | H37 | 1.090389 |
| C12 | H36 | 1.091985 |
| C12 | H38 | 1.090699 |
| C13 | H40 | 1.091685 |
| C13 | H39 | 1.090180 |
| C13 | H41 | 1.090888 |
| C14 | C21 | 1.546009 |
| C14 | C23 | 1.460113 |
| C14 | C20 | 1.563910 |
| C14 | C15 | 1.520655 |
| C15 | C18 | 1.387996 |
| C15 | C19 | 1.387780 |
| C16 | H42 | 1.082736 |
| C16 | C18 | 1.383191 |
| C17 | C19 | 1.386494 |
| C17 | H43 | 1.081040 |
| C18 | H44 | 1.082017 |
| C19 | H45 | 1.081317 |
| C20 | C22 | 1.503442 |
| C22 | C25 | 1.391732 |
| C22 | C24 | 1.392796 |
| C24 | C26 | 1.389649 |
| C24 | C27 | 1.499956 |
| C25 | C29 | 1.384074 |
| C25 | H46 | 1.080446 |
| C26 | C30 | 1.382817 |
| C26 | H47 | 1.081837 |
| C28 | H49 | 1.089854 |
| C28 | H48 | 1.090708 |
| C28 | C31 | 1.509564 |
| C29 | C30 | 1.385151 |
| C29 | H50 | 1.081636 |
| C30 | H51 | 1.081325 |
| C31 | H53 | 1.101560 |
| C31 | H52 | 1.100043 |
| C32 | H54 | 1.088880 |
| C32 | H56 | 1.097482 |
| C32 | H55 | 1.097394 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33218749 | Eh |
| Nuclear Repulsion | 3440.76837125 | Eh |
| Electronic Energy | -5025.10055874 | Eh |
| One Electron Energy | -9011.70455819 | Eh |
| Two Electron Energy | 3986.60399945 | Eh |
| Potential Energy | -3162.29962253 | Eh |
| Kinetic Energy | 1577.96743504 | Eh |
| Virial Ratio | 2.00403351 | |
| Dispersion correction | -0.033526849 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.00668 | -43.58923 | 0.41745 |
| y | -17.34064 | 16.22552 | -1.11512 |
| z | -36.95914 | 35.85154 | -1.10760 |
| μ [Debye] | 4.13348 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33218749 | Eh |
| Final Single Point Energy | -1584.36571434 | |
| Nuclear Repulsion | 3440.76837125 | Eh |
| Dispersion correction | -0.033526849 | Eh |
Report data
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