GENERAL INFO
| Title: | Cyflumetofen_CONF736_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347609 |
| 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 | 1.336813 |
| F2 | C27 | 1.334067 |
| F3 | C27 | 1.337384 |
| O4 | C21 | 1.326694 |
| O4 | C28 | 1.429716 |
| O5 | C20 | 1.195606 |
| O6 | C21 | 1.191074 |
| O7 | C31 | 1.398447 |
| O7 | C32 | 1.402718 |
| N8 | C23 | 1.147824 |
| C9 | C11 | 1.533980 |
| C9 | C12 | 1.528827 |
| C9 | C13 | 1.534583 |
| C9 | C10 | 1.523121 |
| C10 | C16 | 1.389980 |
| C10 | C17 | 1.393221 |
| C11 | H33 | 1.091713 |
| C11 | H34 | 1.090029 |
| C11 | H35 | 1.090763 |
| C12 | H36 | 1.090907 |
| C12 | H38 | 1.091421 |
| C12 | H37 | 1.091306 |
| C13 | H40 | 1.091977 |
| C13 | H41 | 1.090426 |
| C13 | H39 | 1.090885 |
| C14 | C23 | 1.460485 |
| C14 | C15 | 1.525609 |
| C14 | C20 | 1.569899 |
| C14 | C21 | 1.541867 |
| C15 | C18 | 1.390568 |
| C15 | C19 | 1.390620 |
| C16 | C18 | 1.386102 |
| C16 | H42 | 1.080848 |
| C17 | C19 | 1.382442 |
| C17 | H43 | 1.082607 |
| C18 | H44 | 1.080082 |
| C19 | H45 | 1.081417 |
| C20 | C22 | 1.497778 |
| C22 | C24 | 1.391746 |
| C22 | C25 | 1.393911 |
| C24 | C26 | 1.389764 |
| C24 | C27 | 1.499910 |
| C25 | H46 | 1.081736 |
| C25 | C29 | 1.383368 |
| C26 | H47 | 1.082134 |
| C26 | C30 | 1.382586 |
| C28 | C31 | 1.510185 |
| C28 | H49 | 1.089516 |
| C28 | H48 | 1.090585 |
| C29 | H50 | 1.081713 |
| C29 | C30 | 1.386127 |
| C30 | H51 | 1.081532 |
| C31 | H52 | 1.100498 |
| C31 | H53 | 1.098799 |
| C32 | H56 | 1.088569 |
| C32 | H55 | 1.095516 |
| C32 | H54 | 1.096710 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32899978 | Eh |
| Nuclear Repulsion | 3536.74157657 | Eh |
| Electronic Energy | -5121.07057635 | Eh |
| One Electron Energy | -9202.93884132 | Eh |
| Two Electron Energy | 4081.86826497 | Eh |
| Potential Energy | -3162.30484393 | Eh |
| Kinetic Energy | 1577.97584415 | Eh |
| Virial Ratio | 2.00402614 | |
| Dispersion correction | -0.036004427 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.69230 | -22.66585 | 0.02645 |
| y | -7.14201 | 7.89808 | 0.75607 |
| z | -30.59854 | 27.47603 | -3.12251 |
| μ [Debye] | 8.16642 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32899978 | Eh |
| Final Single Point Energy | -1584.3650042 | |
| Nuclear Repulsion | 3536.74157657 | Eh |
| Dispersion correction | -0.036004427 | Eh |
Report data
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