GENERAL INFO
| Title: | Cyflumetofen_CONF638_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347623 |
| 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 | 1.336522 |
| F2 | C27 | 1.334679 |
| F3 | C27 | 1.337534 |
| O4 | C21 | 1.312214 |
| O4 | C28 | 1.430572 |
| O5 | C20 | 1.193707 |
| O6 | C21 | 1.199539 |
| O7 | C32 | 1.397639 |
| O7 | C31 | 1.393895 |
| N8 | C23 | 1.147969 |
| C9 | C10 | 1.523149 |
| C9 | C11 | 1.534855 |
| C9 | C13 | 1.528290 |
| C9 | C12 | 1.534047 |
| C10 | C17 | 1.389904 |
| C10 | C16 | 1.393723 |
| C11 | H34 | 1.091789 |
| C11 | H33 | 1.090201 |
| C11 | H35 | 1.090789 |
| C12 | H36 | 1.090213 |
| C12 | H38 | 1.091265 |
| C12 | H37 | 1.091761 |
| C13 | H40 | 1.090769 |
| C13 | H39 | 1.091582 |
| C13 | H41 | 1.091286 |
| C14 | C23 | 1.459561 |
| C14 | C21 | 1.538137 |
| C14 | C20 | 1.563112 |
| C14 | C15 | 1.525338 |
| C15 | C19 | 1.389128 |
| C15 | C18 | 1.388884 |
| C16 | H42 | 1.082704 |
| C16 | C18 | 1.381573 |
| C17 | C19 | 1.386515 |
| C17 | H43 | 1.080983 |
| C18 | H44 | 1.081582 |
| C19 | H45 | 1.082379 |
| C20 | C22 | 1.501210 |
| C22 | C24 | 1.391885 |
| C22 | C25 | 1.393229 |
| C24 | C26 | 1.390212 |
| C24 | C27 | 1.499758 |
| C25 | H46 | 1.080232 |
| C25 | C29 | 1.383196 |
| C26 | H47 | 1.082027 |
| C26 | C30 | 1.382155 |
| C28 | H48 | 1.091099 |
| C28 | C31 | 1.511642 |
| C28 | H49 | 1.088572 |
| C29 | H50 | 1.081601 |
| C29 | C30 | 1.386057 |
| C30 | H51 | 1.081384 |
| C31 | H53 | 1.099643 |
| C31 | H52 | 1.102064 |
| C32 | H56 | 1.089187 |
| C32 | H54 | 1.098048 |
| C32 | H55 | 1.097368 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32897060 | Eh |
| Nuclear Repulsion | 3569.49838126 | Eh |
| Electronic Energy | -5153.82735186 | Eh |
| One Electron Energy | -9268.33801789 | Eh |
| Two Electron Energy | 4114.51066603 | Eh |
| Potential Energy | -3162.31773157 | Eh |
| Kinetic Energy | 1577.98876097 | Eh |
| Virial Ratio | 2.00401791 | |
| Dispersion correction | -0.037124746 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.51396 | -32.86970 | 0.64426 |
| y | -6.65635 | 7.59752 | 0.94117 |
| z | -42.45550 | 39.33697 | -3.11854 |
| μ [Debye] | 8.44020 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3289706 | Eh |
| Final Single Point Energy | -1584.36609534 | |
| Nuclear Repulsion | 3569.49838126 | Eh |
| Dispersion correction | -0.037124746 | Eh |
Report data
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