GENERAL INFO
| Title: | Cyflumetofen_CONF554_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347643 |
| 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 | 1.336711 |
| F2 | C27 | 1.332806 |
| F3 | C27 | 1.335208 |
| O4 | C21 | 1.317189 |
| O4 | C28 | 1.429959 |
| O5 | C20 | 1.196714 |
| O6 | C21 | 1.192865 |
| O7 | C31 | 1.393754 |
| O7 | C32 | 1.398898 |
| N8 | C23 | 1.148854 |
| C9 | C13 | 1.534378 |
| C9 | C10 | 1.523942 |
| C9 | C12 | 1.534581 |
| C9 | C11 | 1.528337 |
| C10 | C17 | 1.389105 |
| C10 | C16 | 1.396298 |
| C11 | H34 | 1.090854 |
| C11 | H35 | 1.091349 |
| C11 | H33 | 1.091234 |
| C12 | H37 | 1.090719 |
| C12 | H36 | 1.090245 |
| C12 | H38 | 1.091748 |
| C13 | H39 | 1.090402 |
| C13 | H40 | 1.091753 |
| C13 | H41 | 1.090905 |
| C14 | C21 | 1.544073 |
| C14 | C15 | 1.523109 |
| C14 | C20 | 1.556895 |
| C14 | C23 | 1.458974 |
| C15 | C19 | 1.385521 |
| C15 | C18 | 1.393333 |
| C16 | H42 | 1.082696 |
| C16 | C18 | 1.380986 |
| C17 | C19 | 1.389319 |
| C17 | H43 | 1.080841 |
| C18 | H44 | 1.080955 |
| C19 | H45 | 1.082211 |
| C20 | C22 | 1.497217 |
| C22 | C24 | 1.398512 |
| C22 | C25 | 1.389903 |
| C24 | C26 | 1.386432 |
| C24 | C27 | 1.505938 |
| C25 | C29 | 1.385730 |
| C25 | H46 | 1.080791 |
| C26 | C30 | 1.386340 |
| C26 | H47 | 1.080420 |
| C28 | H49 | 1.090990 |
| C28 | H48 | 1.088888 |
| C28 | C31 | 1.510537 |
| C29 | C30 | 1.382344 |
| C29 | H50 | 1.081420 |
| C30 | H51 | 1.081376 |
| C31 | H52 | 1.098900 |
| C31 | H53 | 1.102065 |
| C32 | H56 | 1.088453 |
| C32 | H55 | 1.097890 |
| C32 | H54 | 1.096443 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33435726 | Eh |
| Nuclear Repulsion | 3445.14337672 | Eh |
| Electronic Energy | -5029.47773398 | Eh |
| One Electron Energy | -9020.42868172 | Eh |
| Two Electron Energy | 3990.95094775 | Eh |
| Potential Energy | -3162.30337650 | Eh |
| Kinetic Energy | 1577.96901924 | Eh |
| Virial Ratio | 2.00403388 | |
| Dispersion correction | -0.033325903 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.20231 | -53.01062 | 1.19169 |
| y | 3.43734 | -2.37814 | 1.05920 |
| z | -5.54937 | 5.74457 | 0.19521 |
| μ [Debye] | 4.08284 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33435726 | Eh |
| Final Single Point Energy | -1584.36768316 | |
| Nuclear Repulsion | 3445.14337672 | Eh |
| Dispersion correction | -0.033325903 | Eh |
Report data
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