GENERAL INFO
| Title: | Cyflumetofen_CONF642_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347396 |
| 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 | 1.342029 |
| F2 | C27 | 1.337023 |
| F3 | C27 | 1.335668 |
| O4 | C21 | 1.309150 |
| O4 | C28 | 1.441500 |
| O5 | C20 | 1.199810 |
| O6 | C21 | 1.200113 |
| O7 | C32 | 1.408750 |
| O7 | C31 | 1.407210 |
| N8 | C23 | 1.149790 |
| C9 | C12 | 1.534190 |
| C9 | C10 | 1.521849 |
| C9 | C11 | 1.527097 |
| C9 | C13 | 1.532308 |
| C10 | C16 | 1.391789 |
| C10 | C17 | 1.395212 |
| C11 | H33 | 1.091037 |
| C11 | H34 | 1.091780 |
| C11 | H35 | 1.091654 |
| C12 | H36 | 1.091871 |
| C12 | H37 | 1.090893 |
| C12 | H38 | 1.091809 |
| C13 | H41 | 1.090787 |
| C13 | H40 | 1.092053 |
| C13 | H39 | 1.091892 |
| C14 | C23 | 1.457759 |
| C14 | C21 | 1.542758 |
| C14 | C20 | 1.560394 |
| C14 | C15 | 1.523363 |
| C15 | C18 | 1.389998 |
| C15 | C19 | 1.389146 |
| C16 | C18 | 1.386027 |
| C16 | H42 | 1.080812 |
| C17 | H43 | 1.082810 |
| C17 | C19 | 1.383548 |
| C18 | H44 | 1.082748 |
| C19 | H45 | 1.082460 |
| C20 | C22 | 1.494508 |
| C22 | C24 | 1.393698 |
| C22 | C25 | 1.392423 |
| C24 | C26 | 1.389518 |
| C24 | C27 | 1.496539 |
| C25 | C29 | 1.384851 |
| C25 | H46 | 1.081050 |
| C26 | H47 | 1.082590 |
| C26 | C30 | 1.384144 |
| C28 | C31 | 1.508208 |
| C28 | H49 | 1.088107 |
| C28 | H48 | 1.090058 |
| C29 | H50 | 1.081530 |
| C29 | C30 | 1.386111 |
| C30 | H51 | 1.081210 |
| C31 | H52 | 1.098628 |
| C31 | H53 | 1.098203 |
| C32 | H56 | 1.096148 |
| C32 | H54 | 1.095984 |
| C32 | H55 | 1.090295 |
Solvation input
| CPCM Dielectric | -0.04681051Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.34384315 | Eh |
| Nuclear Repulsion | 3585.00307329 | Eh |
| Electronic Energy | -5169.34691644 | Eh |
| One Electron Energy | -9300.50847197 | Eh |
| Two Electron Energy | 4131.16155553 | Eh |
| Potential Energy | -3162.26287350 | Eh |
| Kinetic Energy | 1577.91903034 | Eh |
| Virial Ratio | 2.00407170 | |
| Dispersion correction | -0.037797520 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.90354 | -31.13847 | 0.76507 |
| y | -3.73631 | 5.38662 | 1.65031 |
| z | -44.91843 | 40.22139 | -4.69704 |
| μ [Debye] | 12.80296 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34384315 | Eh |
| Final Single Point Energy | -1584.38164067 | |
| CPCM Dielectric | -0.04681051 | Eh |
| Nuclear Repulsion | 3585.00307329 | Eh |
| Dispersion correction | -0.037797520 | Eh |
Report data
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