GENERAL INFO
| Title: | Cyflumetofen_CONF446_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347663 |
| 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 | 1.338727 |
| F2 | C27 | 1.337038 |
| F3 | C27 | 1.329624 |
| O4 | C21 | 1.320713 |
| O4 | C28 | 1.429284 |
| O5 | C20 | 1.193207 |
| O6 | C21 | 1.194823 |
| O7 | C32 | 1.399000 |
| O7 | C31 | 1.395884 |
| N8 | C23 | 1.149141 |
| C9 | C10 | 1.523583 |
| C9 | C13 | 1.534459 |
| C9 | C12 | 1.528382 |
| C9 | C11 | 1.534349 |
| C10 | C16 | 1.390780 |
| C10 | C17 | 1.393581 |
| C11 | H35 | 1.090331 |
| C11 | H33 | 1.091456 |
| C11 | H34 | 1.091697 |
| C12 | H38 | 1.091120 |
| C12 | H37 | 1.090682 |
| C12 | H36 | 1.091729 |
| C13 | H41 | 1.090623 |
| C13 | H39 | 1.091846 |
| C13 | H40 | 1.090512 |
| C14 | C23 | 1.459777 |
| C14 | C21 | 1.532735 |
| C14 | C20 | 1.564399 |
| C14 | C15 | 1.529047 |
| C15 | C19 | 1.389729 |
| C15 | C18 | 1.387871 |
| C16 | C18 | 1.385374 |
| C16 | H42 | 1.080725 |
| C17 | H43 | 1.082741 |
| C17 | C19 | 1.383576 |
| C18 | H44 | 1.078713 |
| C19 | H45 | 1.082094 |
| C20 | C22 | 1.498333 |
| C22 | C25 | 1.391039 |
| C22 | C24 | 1.403021 |
| C24 | C26 | 1.386797 |
| C24 | C27 | 1.509263 |
| C25 | H46 | 1.080871 |
| C25 | C29 | 1.386089 |
| C26 | C30 | 1.386851 |
| C26 | H47 | 1.080018 |
| C28 | H49 | 1.090926 |
| C28 | C31 | 1.511066 |
| C28 | H48 | 1.088912 |
| C29 | H50 | 1.081364 |
| C29 | C30 | 1.380549 |
| C30 | H51 | 1.081413 |
| C31 | H53 | 1.101615 |
| C31 | H52 | 1.099577 |
| C32 | H54 | 1.097183 |
| C32 | H55 | 1.097780 |
| C32 | H56 | 1.089291 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33117022 | Eh |
| Nuclear Repulsion | 3475.23109535 | Eh |
| Electronic Energy | -5059.56226558 | Eh |
| One Electron Energy | -9079.92952887 | Eh |
| Two Electron Energy | 4020.36726329 | Eh |
| Potential Energy | -3162.29738327 | Eh |
| Kinetic Energy | 1577.96621304 | Eh |
| Virial Ratio | 2.00403365 | |
| Dispersion correction | -0.034840029 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.45290 | -49.99268 | -0.53978 |
| y | -19.18592 | 18.77238 | -0.41354 |
| z | -25.80752 | 23.96678 | -1.84074 |
| μ [Debye] | 4.98782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33117022 | Eh |
| Final Single Point Energy | -1584.36601025 | |
| Nuclear Repulsion | 3475.23109535 | Eh |
| Dispersion correction | -0.034840029 | Eh |
Report data
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