GENERAL INFO
| Title: | Cyflumetofen_CONF626_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347627 |
| 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 | 1.335573 |
| F2 | C27 | 1.334856 |
| F3 | C27 | 1.338476 |
| O4 | C21 | 1.313917 |
| O4 | C28 | 1.431258 |
| O5 | C20 | 1.193222 |
| O6 | C21 | 1.198518 |
| O7 | C31 | 1.396319 |
| O7 | C32 | 1.399870 |
| N8 | C23 | 1.148259 |
| C9 | C12 | 1.529025 |
| C9 | C13 | 1.534449 |
| C9 | C11 | 1.534057 |
| C9 | C10 | 1.523487 |
| C10 | C17 | 1.390891 |
| C10 | C16 | 1.393343 |
| C11 | H34 | 1.091539 |
| C11 | H35 | 1.089909 |
| C11 | H33 | 1.090741 |
| C12 | H36 | 1.091426 |
| C12 | H37 | 1.090805 |
| C12 | H38 | 1.091149 |
| C13 | H39 | 1.090899 |
| C13 | H41 | 1.090502 |
| C13 | H40 | 1.091947 |
| C14 | C20 | 1.568018 |
| C14 | C23 | 1.460154 |
| C14 | C21 | 1.538510 |
| C14 | C15 | 1.523939 |
| C15 | C18 | 1.389426 |
| C15 | C19 | 1.389338 |
| C16 | H42 | 1.082532 |
| C16 | C18 | 1.382411 |
| C17 | C19 | 1.386059 |
| C17 | H43 | 1.080694 |
| C18 | H44 | 1.081700 |
| C19 | H45 | 1.081844 |
| C20 | C22 | 1.499224 |
| C22 | C24 | 1.390989 |
| C22 | C25 | 1.392404 |
| C24 | C26 | 1.390230 |
| C24 | C27 | 1.499856 |
| C25 | C29 | 1.383347 |
| C25 | H46 | 1.080868 |
| C26 | C30 | 1.382550 |
| C26 | H47 | 1.082276 |
| C28 | H49 | 1.090491 |
| C28 | C31 | 1.519234 |
| C28 | H48 | 1.088534 |
| C29 | C30 | 1.386167 |
| C29 | H50 | 1.081690 |
| C30 | H51 | 1.081383 |
| C31 | H53 | 1.100030 |
| C31 | H52 | 1.099973 |
| C32 | H55 | 1.097184 |
| C32 | H56 | 1.088830 |
| C32 | H54 | 1.097297 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32988789 | Eh |
| Nuclear Repulsion | 3450.96351353 | Eh |
| Electronic Energy | -5035.29340142 | Eh |
| One Electron Energy | -9031.22836843 | Eh |
| Two Electron Energy | 3995.93496701 | Eh |
| Potential Energy | -3162.31007999 | Eh |
| Kinetic Energy | 1577.98019210 | Eh |
| Virial Ratio | 2.00402394 | |
| Dispersion correction | -0.033724675 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.92341 | -26.02949 | 0.89392 |
| y | -10.09511 | 11.22568 | 1.13058 |
| z | -29.97240 | 28.19235 | -1.78005 |
| μ [Debye] | 5.82170 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32988789 | Eh |
| Final Single Point Energy | -1584.36361257 | |
| Nuclear Repulsion | 3450.96351353 | Eh |
| Dispersion correction | -0.033724675 | Eh |
Report data
This HTML file
