GENERAL INFO
| Title: | Cyflumetofen_CONF541_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347647 |
| 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 | 1.335494 |
| F2 | C27 | 1.337683 |
| F3 | C27 | 1.331059 |
| O4 | C21 | 1.317013 |
| O4 | C28 | 1.430164 |
| O5 | C20 | 1.196772 |
| O6 | C21 | 1.192561 |
| O7 | C32 | 1.398571 |
| O7 | C31 | 1.393306 |
| N8 | C23 | 1.148912 |
| C9 | C11 | 1.534588 |
| C9 | C12 | 1.534288 |
| C9 | C10 | 1.524106 |
| C9 | C13 | 1.528140 |
| C10 | C16 | 1.389193 |
| C10 | C17 | 1.396272 |
| C11 | H35 | 1.090381 |
| C11 | H33 | 1.091748 |
| C11 | H34 | 1.090663 |
| C12 | H38 | 1.090235 |
| C12 | H36 | 1.091678 |
| C12 | H37 | 1.090757 |
| C13 | H40 | 1.090830 |
| C13 | H41 | 1.091161 |
| C13 | H39 | 1.091370 |
| C14 | C21 | 1.544913 |
| C14 | C15 | 1.523343 |
| C14 | C20 | 1.559099 |
| C14 | C23 | 1.458884 |
| C15 | C18 | 1.385803 |
| C15 | C19 | 1.393075 |
| C16 | H42 | 1.080855 |
| C16 | C18 | 1.389169 |
| C17 | H43 | 1.082699 |
| C17 | C19 | 1.381184 |
| C18 | H44 | 1.082260 |
| C19 | H45 | 1.080957 |
| C20 | C22 | 1.496319 |
| C22 | C24 | 1.399318 |
| C22 | C25 | 1.390558 |
| C24 | C26 | 1.386610 |
| C24 | C27 | 1.506739 |
| C25 | C29 | 1.384884 |
| C25 | H46 | 1.080634 |
| C26 | C30 | 1.386022 |
| C26 | H47 | 1.080306 |
| C28 | H48 | 1.088973 |
| C28 | C31 | 1.510329 |
| C28 | H49 | 1.091100 |
| C29 | C30 | 1.382191 |
| C29 | H50 | 1.081310 |
| C30 | H51 | 1.081298 |
| C31 | H53 | 1.101946 |
| C31 | H52 | 1.099061 |
| C32 | H56 | 1.088531 |
| C32 | H55 | 1.097889 |
| C32 | H54 | 1.096405 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33434922 | Eh |
| Nuclear Repulsion | 3436.78319776 | Eh |
| Electronic Energy | -5021.11754698 | Eh |
| One Electron Energy | -9003.67225509 | Eh |
| Two Electron Energy | 3982.55470811 | Eh |
| Potential Energy | -3162.30635124 | Eh |
| Kinetic Energy | 1577.97200202 | Eh |
| Virial Ratio | 2.00403198 | |
| Dispersion correction | -0.033078228 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.31309 | -53.13120 | 1.18189 |
| y | 2.68489 | -1.70431 | 0.98059 |
| z | -5.29395 | 5.63792 | 0.34397 |
| μ [Debye] | 4.00019 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33434922 | Eh |
| Final Single Point Energy | -1584.36742745 | |
| Nuclear Repulsion | 3436.78319776 | Eh |
| Dispersion correction | -0.033078228 | Eh |
Report data
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