GENERAL INFO
| Title: | Cyflumetofen_CONF195_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347701 |
| 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 | 1.332714 |
| F2 | C27 | 1.337207 |
| F3 | C27 | 1.336537 |
| O4 | C28 | 1.429908 |
| O4 | C21 | 1.319189 |
| O5 | C20 | 1.196983 |
| O6 | C21 | 1.191137 |
| O7 | C32 | 1.401233 |
| O7 | C31 | 1.400189 |
| N8 | C23 | 1.148985 |
| C9 | C13 | 1.534360 |
| C9 | C12 | 1.528865 |
| C9 | C11 | 1.534088 |
| C9 | C10 | 1.524238 |
| C10 | C17 | 1.394320 |
| C10 | C16 | 1.391058 |
| C11 | H35 | 1.091767 |
| C11 | H33 | 1.090307 |
| C11 | H34 | 1.090690 |
| C12 | H38 | 1.090774 |
| C12 | H36 | 1.091237 |
| C12 | H37 | 1.091237 |
| C13 | H40 | 1.090582 |
| C13 | H39 | 1.091746 |
| C13 | H41 | 1.090904 |
| C14 | C15 | 1.522901 |
| C14 | C20 | 1.559431 |
| C14 | C21 | 1.545936 |
| C14 | C23 | 1.459512 |
| C15 | C18 | 1.388530 |
| C15 | C19 | 1.390379 |
| C16 | H42 | 1.080706 |
| C16 | C18 | 1.386544 |
| C17 | H43 | 1.082783 |
| C17 | C19 | 1.383704 |
| C18 | H44 | 1.080980 |
| C19 | H45 | 1.082336 |
| C20 | C22 | 1.495114 |
| C22 | C25 | 1.390635 |
| C22 | C24 | 1.399470 |
| C24 | C26 | 1.387149 |
| C24 | C27 | 1.507082 |
| C25 | H46 | 1.080906 |
| C25 | C29 | 1.384717 |
| C26 | H47 | 1.080403 |
| C26 | C30 | 1.385942 |
| C28 | H49 | 1.090885 |
| C28 | H48 | 1.089316 |
| C28 | C31 | 1.526714 |
| C29 | C30 | 1.382503 |
| C29 | H50 | 1.081343 |
| C30 | H51 | 1.081384 |
| C31 | H52 | 1.098407 |
| C31 | H53 | 1.091422 |
| C32 | H54 | 1.089098 |
| C32 | H56 | 1.096887 |
| C32 | H55 | 1.097069 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33216511 | Eh |
| Nuclear Repulsion | 3375.60793347 | Eh |
| Electronic Energy | -4959.94009858 | Eh |
| One Electron Energy | -8880.62405341 | Eh |
| Two Electron Energy | 3920.68395483 | Eh |
| Potential Energy | -3162.28577826 | Eh |
| Kinetic Energy | 1577.95361315 | Eh |
| Virial Ratio | 2.00404229 | |
| Dispersion correction | -0.031836892 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.51825 | -50.70041 | 0.81784 |
| y | -5.81448 | 6.68503 | 0.87055 |
| z | -3.12021 | 4.24084 | 1.12063 |
| μ [Debye] | 4.16307 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33216511 | Eh |
| Final Single Point Energy | -1584.364002 | |
| Nuclear Repulsion | 3375.60793347 | Eh |
| Dispersion correction | -0.031836892 | Eh |
Report data
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