GENERAL INFO
| Title: | Cyflumetofen_CONF434_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347665 |
| 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 | 1.336933 |
| F2 | C27 | 1.335131 |
| F3 | C27 | 1.336631 |
| O4 | C21 | 1.316102 |
| O4 | C28 | 1.428766 |
| O5 | C20 | 1.192916 |
| O6 | C21 | 1.195554 |
| O7 | C31 | 1.395997 |
| O7 | C32 | 1.399393 |
| N8 | C23 | 1.148286 |
| C9 | C13 | 1.534633 |
| C9 | C10 | 1.523597 |
| C9 | C12 | 1.528361 |
| C9 | C11 | 1.533976 |
| C10 | C16 | 1.390443 |
| C10 | C17 | 1.393707 |
| C11 | H35 | 1.091051 |
| C11 | H34 | 1.090282 |
| C11 | H33 | 1.091859 |
| C12 | H36 | 1.090787 |
| C12 | H38 | 1.091562 |
| C12 | H37 | 1.091258 |
| C13 | H40 | 1.091818 |
| C13 | H41 | 1.090123 |
| C13 | H39 | 1.090620 |
| C14 | C21 | 1.543882 |
| C14 | C23 | 1.460830 |
| C14 | C20 | 1.563295 |
| C14 | C15 | 1.522512 |
| C15 | C19 | 1.388924 |
| C15 | C18 | 1.388350 |
| C16 | C18 | 1.386521 |
| C16 | H42 | 1.080865 |
| C17 | H43 | 1.082842 |
| C17 | C19 | 1.382160 |
| C18 | H44 | 1.082584 |
| C19 | H45 | 1.081713 |
| C20 | C22 | 1.503604 |
| C22 | C25 | 1.393190 |
| C22 | C24 | 1.392181 |
| C24 | C27 | 1.499685 |
| C24 | C26 | 1.390400 |
| C25 | H46 | 1.079653 |
| C25 | C29 | 1.383228 |
| C26 | C30 | 1.382089 |
| C26 | H47 | 1.082135 |
| C28 | C31 | 1.509384 |
| C28 | H49 | 1.089978 |
| C28 | H48 | 1.090362 |
| C29 | C30 | 1.385743 |
| C29 | H50 | 1.081655 |
| C30 | H51 | 1.081428 |
| C31 | H52 | 1.099787 |
| C31 | H53 | 1.101170 |
| C32 | H54 | 1.097089 |
| C32 | H55 | 1.097456 |
| C32 | H56 | 1.089223 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32974718 | Eh |
| Nuclear Repulsion | 3567.79941992 | Eh |
| Electronic Energy | -5152.12916710 | Eh |
| One Electron Energy | -9265.19832165 | Eh |
| Two Electron Energy | 4113.06915455 | Eh |
| Potential Energy | -3162.31370406 | Eh |
| Kinetic Energy | 1577.98395688 | Eh |
| Virial Ratio | 2.00402145 | |
| Dispersion correction | -0.036610895 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.26778 | -31.34399 | 0.92379 |
| y | -10.97042 | 11.05255 | 0.08214 |
| z | -42.28457 | 39.05132 | -3.23325 |
| μ [Debye] | 8.54967 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32974718 | Eh |
| Final Single Point Energy | -1584.36635808 | |
| Nuclear Repulsion | 3567.79941992 | Eh |
| Dispersion correction | -0.036610895 | Eh |
Report data
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