GENERAL INFO
| Title: | flumiclorac-pentyl_CONF145_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363825 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.721569 |
| F2 | C19 | 1.335690 |
| O3 | C15 | 1.204494 |
| O4 | C16 | 1.203775 |
| O5 | C20 | 1.349440 |
| O5 | C28 | 1.408998 |
| O6 | C29 | 1.313219 |
| O6 | C26 | 1.441440 |
| O7 | C29 | 1.207002 |
| N8 | C16 | 1.392889 |
| N8 | C17 | 1.402998 |
| N8 | C15 | 1.393142 |
| C9 | C10 | 1.528048 |
| C9 | H30 | 1.093299 |
| C9 | C11 | 1.529639 |
| C9 | H31 | 1.090370 |
| C10 | H33 | 1.090387 |
| C10 | H32 | 1.093322 |
| C10 | C12 | 1.529993 |
| C11 | H35 | 1.094544 |
| C11 | H34 | 1.092232 |
| C11 | C13 | 1.482370 |
| C12 | H37 | 1.094448 |
| C12 | C14 | 1.482569 |
| C12 | H36 | 1.092286 |
| C13 | C15 | 1.480898 |
| C13 | C14 | 1.333727 |
| C14 | C16 | 1.483149 |
| C17 | C19 | 1.383383 |
| C17 | C18 | 1.388313 |
| C18 | C20 | 1.387193 |
| C18 | H38 | 1.082127 |
| C19 | C22 | 1.378192 |
| C20 | C24 | 1.395706 |
| C21 | H39 | 1.094985 |
| C21 | C23 | 1.524668 |
| C21 | H40 | 1.093487 |
| C21 | C25 | 1.526511 |
| C22 | C24 | 1.382808 |
| C22 | H43 | 1.081858 |
| C23 | H42 | 1.093363 |
| C23 | C26 | 1.514230 |
| C23 | H41 | 1.092502 |
| C25 | H44 | 1.093974 |
| C25 | C27 | 1.523132 |
| C25 | H45 | 1.092834 |
| C26 | H47 | 1.091223 |
| C26 | H46 | 1.090745 |
| C27 | H50 | 1.090559 |
| C27 | H49 | 1.090575 |
| C27 | H48 | 1.092113 |
| C28 | C29 | 1.517539 |
| C28 | H52 | 1.091399 |
| C28 | H51 | 1.093819 |
Solvation input
| CPCM Dielectric | -0.04337554Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.20236871 | Eh |
| Nuclear Repulsion | 3154.30018588 | Eh |
| Electronic Energy | -4959.50255459 | Eh |
| One Electron Energy | -8746.97128849 | Eh |
| Two Electron Energy | 3787.46873391 | Eh |
| Potential Energy | -3604.16139452 | Eh |
| Kinetic Energy | 1798.95902581 | Eh |
| Virial Ratio | 2.00347053 | |
| Dispersion correction | -0.031952134 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.86272 | 26.02310 | -1.83963 |
| y | -24.59091 | 23.84883 | -0.74208 |
| z | -23.62953 | 23.00502 | -0.62452 |
| μ [Debye] | 5.28604 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20236871 | Eh |
| Final Single Point Energy | -1805.23432084 | |
| CPCM Dielectric | -0.04337554 | Eh |
| Nuclear Repulsion | 3154.30018588 | Eh |
| Dispersion correction | -0.031952134 | Eh |
Report data
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