GENERAL INFO
| Title: | Cyflumetofen_CONF621_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347628 |
| 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 | 1.336236 |
| F2 | C27 | 1.335270 |
| F3 | C27 | 1.337845 |
| O4 | C21 | 1.313635 |
| O4 | C28 | 1.432051 |
| O5 | C20 | 1.192918 |
| O6 | C21 | 1.198892 |
| O7 | C31 | 1.396484 |
| O7 | C32 | 1.399760 |
| N8 | C23 | 1.148142 |
| C9 | C11 | 1.528935 |
| C9 | C12 | 1.534544 |
| C9 | C10 | 1.523461 |
| C9 | C13 | 1.533988 |
| C10 | C16 | 1.393365 |
| C10 | C17 | 1.390793 |
| C11 | H35 | 1.091412 |
| C11 | H34 | 1.090868 |
| C11 | H33 | 1.091293 |
| C12 | H37 | 1.091871 |
| C12 | H36 | 1.090902 |
| C12 | H38 | 1.090425 |
| C13 | H40 | 1.091604 |
| C13 | H41 | 1.090795 |
| C13 | H39 | 1.089883 |
| C14 | C20 | 1.568206 |
| C14 | C21 | 1.538632 |
| C14 | C23 | 1.459892 |
| C14 | C15 | 1.524905 |
| C15 | C18 | 1.389657 |
| C15 | C19 | 1.389439 |
| C16 | H42 | 1.082607 |
| C16 | C18 | 1.382488 |
| C17 | C19 | 1.386333 |
| C17 | H43 | 1.080812 |
| C18 | H44 | 1.081677 |
| C19 | H45 | 1.081746 |
| C20 | C22 | 1.499884 |
| C22 | C24 | 1.391122 |
| C22 | C25 | 1.392521 |
| C24 | C26 | 1.390478 |
| C24 | C27 | 1.499890 |
| C25 | C29 | 1.383133 |
| C25 | H46 | 1.080734 |
| C26 | C30 | 1.382269 |
| C26 | H47 | 1.082221 |
| C28 | H49 | 1.090603 |
| C28 | C31 | 1.519545 |
| C28 | H48 | 1.088524 |
| C29 | C30 | 1.386178 |
| C29 | H50 | 1.081671 |
| C30 | H51 | 1.081402 |
| C31 | H53 | 1.099569 |
| C31 | H52 | 1.099995 |
| C32 | H56 | 1.097341 |
| C32 | H54 | 1.097105 |
| C32 | H55 | 1.088894 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33053145 | Eh |
| Nuclear Repulsion | 3444.42116058 | Eh |
| Electronic Energy | -5028.75169203 | Eh |
| One Electron Energy | -9018.12429529 | Eh |
| Two Electron Energy | 3989.37260326 | Eh |
| Potential Energy | -3162.29940517 | Eh |
| Kinetic Energy | 1577.96887372 | Eh |
| Virial Ratio | 2.00403155 | |
| Dispersion correction | -0.033567007 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.34655 | -25.47259 | 0.87396 |
| y | -7.93179 | 9.15592 | 1.22414 |
| z | -32.48752 | 30.70194 | -1.78558 |
| μ [Debye] | 5.93422 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33053145 | Eh |
| Final Single Point Energy | -1584.36409846 | |
| Nuclear Repulsion | 3444.42116058 | Eh |
| Dispersion correction | -0.033567007 | Eh |
Report data
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