GENERAL INFO
| Title: | Cyflumetofen_CONF282_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347555 |
| 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 | 1.335477 |
| F2 | C27 | 1.341236 |
| F3 | C27 | 1.338006 |
| O4 | C21 | 1.309188 |
| O4 | C28 | 1.440202 |
| O5 | C20 | 1.196683 |
| O6 | C21 | 1.198174 |
| O7 | C31 | 1.402800 |
| O7 | C32 | 1.406272 |
| N8 | C23 | 1.148421 |
| C9 | C10 | 1.522573 |
| C9 | C12 | 1.527353 |
| C9 | C11 | 1.534178 |
| C9 | C13 | 1.533595 |
| C10 | C16 | 1.397900 |
| C10 | C17 | 1.389492 |
| C11 | H35 | 1.092186 |
| C11 | H33 | 1.091110 |
| C11 | H34 | 1.091889 |
| C12 | H37 | 1.091306 |
| C12 | H38 | 1.091661 |
| C12 | H36 | 1.091820 |
| C13 | H41 | 1.092172 |
| C13 | H39 | 1.091100 |
| C13 | H40 | 1.091812 |
| C14 | C20 | 1.563866 |
| C14 | C21 | 1.546026 |
| C14 | C23 | 1.459298 |
| C14 | C15 | 1.522618 |
| C15 | C19 | 1.384687 |
| C15 | C18 | 1.394635 |
| C16 | C18 | 1.380804 |
| C16 | H42 | 1.082850 |
| C17 | H43 | 1.081114 |
| C17 | C19 | 1.389859 |
| C18 | H44 | 1.082182 |
| C19 | H45 | 1.082502 |
| C20 | C22 | 1.497525 |
| C22 | C24 | 1.393768 |
| C22 | C25 | 1.391647 |
| C24 | C26 | 1.389902 |
| C24 | C27 | 1.497822 |
| C25 | H46 | 1.081167 |
| C25 | C29 | 1.384649 |
| C26 | H47 | 1.082760 |
| C26 | C30 | 1.384109 |
| C28 | C31 | 1.505549 |
| C28 | H49 | 1.088814 |
| C28 | H48 | 1.090196 |
| C29 | H50 | 1.081816 |
| C29 | C30 | 1.385925 |
| C30 | H51 | 1.081488 |
| C31 | H52 | 1.098706 |
| C31 | H53 | 1.099127 |
| C32 | H54 | 1.096531 |
| C32 | H55 | 1.096567 |
| C32 | H56 | 1.089751 |
Solvation input
| CPCM Dielectric | -0.03816430Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.35595875 | Eh |
| Nuclear Repulsion | 3560.28949365 | Eh |
| Electronic Energy | -5144.64545240 | Eh |
| One Electron Energy | -9251.09840000 | Eh |
| Two Electron Energy | 4106.45294760 | Eh |
| Potential Energy | -3162.26527919 | Eh |
| Kinetic Energy | 1577.90932044 | Eh |
| Virial Ratio | 2.00408556 | |
| Dispersion correction | -0.036616156 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.04930 | -31.29098 | 1.75832 |
| y | -5.69644 | 6.50105 | 0.80460 |
| z | -46.35692 | 42.08100 | -4.27592 |
| μ [Debye] | 11.92821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35595875 | Eh |
| Final Single Point Energy | -1584.3925749 | |
| CPCM Dielectric | -0.0381643 | Eh |
| Nuclear Repulsion | 3560.28949365 | Eh |
| Dispersion correction | -0.036616156 | Eh |
Report data
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