GENERAL INFO
| Title: | Cyflumetofen_CONF557_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347642 |
| 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 | 1.335356 |
| F2 | C27 | 1.336813 |
| F3 | C27 | 1.332864 |
| O4 | C21 | 1.317081 |
| O4 | C28 | 1.430348 |
| O5 | C20 | 1.196531 |
| O6 | C21 | 1.193016 |
| O7 | C31 | 1.393865 |
| O7 | C32 | 1.398853 |
| N8 | C23 | 1.148802 |
| C9 | C13 | 1.534435 |
| C9 | C10 | 1.523874 |
| C9 | C11 | 1.528499 |
| C9 | C12 | 1.534638 |
| C10 | C17 | 1.389118 |
| C10 | C16 | 1.396277 |
| C11 | H34 | 1.090878 |
| C11 | H33 | 1.091230 |
| C11 | H35 | 1.091363 |
| C12 | H37 | 1.090726 |
| C12 | H36 | 1.090237 |
| C12 | H38 | 1.091788 |
| C13 | H40 | 1.091745 |
| C13 | H41 | 1.090915 |
| C13 | H39 | 1.090394 |
| C14 | C21 | 1.543953 |
| C14 | C15 | 1.523166 |
| C14 | C20 | 1.557370 |
| C14 | C23 | 1.458929 |
| C15 | C18 | 1.393273 |
| C15 | C19 | 1.385530 |
| C16 | H42 | 1.082719 |
| C16 | C18 | 1.380958 |
| C17 | H43 | 1.080869 |
| C17 | C19 | 1.389378 |
| C18 | H44 | 1.080983 |
| C19 | H45 | 1.082247 |
| C20 | C22 | 1.497412 |
| C22 | C24 | 1.398575 |
| C22 | C25 | 1.390191 |
| C24 | C26 | 1.386636 |
| C24 | C27 | 1.506245 |
| C25 | C29 | 1.385676 |
| C25 | H46 | 1.080656 |
| C26 | C30 | 1.386274 |
| C26 | H47 | 1.080418 |
| C28 | H49 | 1.091050 |
| C28 | H48 | 1.088840 |
| C28 | C31 | 1.510562 |
| C29 | C30 | 1.382272 |
| C29 | H50 | 1.081462 |
| C30 | H51 | 1.081365 |
| C31 | H52 | 1.098649 |
| C31 | H53 | 1.102073 |
| C32 | H56 | 1.088469 |
| C32 | H55 | 1.097814 |
| C32 | H54 | 1.096418 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33451044 | Eh |
| Nuclear Repulsion | 3443.14731218 | Eh |
| Electronic Energy | -5027.48182262 | Eh |
| One Electron Energy | -9016.41897790 | Eh |
| Two Electron Energy | 3988.93715528 | Eh |
| Potential Energy | -3162.30078697 | Eh |
| Kinetic Energy | 1577.96627653 | Eh |
| Virial Ratio | 2.00403572 | |
| Dispersion correction | -0.033264253 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.39556 | -53.16408 | 1.23148 |
| y | 3.24519 | -2.18721 | 1.05799 |
| z | -6.35470 | 6.50559 | 0.15088 |
| μ [Debye] | 4.14449 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33451044 | Eh |
| Final Single Point Energy | -1584.3677747 | |
| Nuclear Repulsion | 3443.14731218 | Eh |
| Dispersion correction | -0.033264253 | Eh |
Report data
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