GENERAL INFO
| Title: | flumiclorac-pentyl_CONF367_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363792 |
| 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 | 1.720743 |
| F2 | C19 | 1.335039 |
| O3 | C15 | 1.204081 |
| O4 | C16 | 1.204758 |
| O5 | C20 | 1.348962 |
| O5 | C28 | 1.407903 |
| O6 | C26 | 1.443109 |
| O6 | C29 | 1.315011 |
| O7 | C29 | 1.205427 |
| N8 | C16 | 1.394254 |
| N8 | C15 | 1.392035 |
| N8 | C17 | 1.402693 |
| C9 | H30 | 1.093655 |
| C9 | C11 | 1.530057 |
| C9 | H31 | 1.090400 |
| C9 | C10 | 1.527780 |
| C10 | C12 | 1.529111 |
| C10 | H32 | 1.093407 |
| C10 | H33 | 1.090412 |
| C11 | H34 | 1.092309 |
| C11 | C13 | 1.482621 |
| C11 | H35 | 1.094516 |
| C12 | H37 | 1.095430 |
| C12 | H36 | 1.092122 |
| C12 | C14 | 1.482243 |
| C13 | C15 | 1.483795 |
| C13 | C14 | 1.333911 |
| C14 | C16 | 1.480217 |
| C17 | C18 | 1.387875 |
| C17 | C19 | 1.382411 |
| C18 | C20 | 1.386281 |
| C18 | H38 | 1.081327 |
| C19 | C22 | 1.379790 |
| C20 | C24 | 1.396313 |
| C21 | C25 | 1.522692 |
| C21 | H39 | 1.093911 |
| C21 | C23 | 1.524373 |
| C21 | H40 | 1.095333 |
| C22 | H43 | 1.081988 |
| C22 | C24 | 1.382595 |
| C23 | H42 | 1.093610 |
| C23 | H41 | 1.093846 |
| C23 | C26 | 1.510520 |
| C25 | H44 | 1.094108 |
| C25 | H45 | 1.093759 |
| C25 | C27 | 1.520953 |
| C26 | H47 | 1.091519 |
| C26 | H46 | 1.091503 |
| C27 | H48 | 1.092440 |
| C27 | H50 | 1.090654 |
| C27 | H49 | 1.091670 |
| C28 | H51 | 1.092053 |
| C28 | H52 | 1.093340 |
| C28 | C29 | 1.518429 |
Solvation input
| CPCM Dielectric | -0.04946356Eh |
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 | -1805.20591035 | Eh |
| Nuclear Repulsion | 3075.11564892 | Eh |
| Electronic Energy | -4880.32155927 | Eh |
| One Electron Energy | -8588.62445047 | Eh |
| Two Electron Energy | 3708.30289120 | Eh |
| Potential Energy | -3604.16559643 | Eh |
| Kinetic Energy | 1798.95968608 | Eh |
| Virial Ratio | 2.00347213 | |
| Dispersion correction | -0.028960682 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.65788 | 28.89715 | -1.76073 |
| y | -45.33193 | 43.24716 | -2.08478 |
| z | -39.22759 | 36.56307 | -2.66452 |
| μ [Debye] | 9.69426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20591035 | Eh |
| Final Single Point Energy | -1805.23487103 | |
| CPCM Dielectric | -0.04946356 | Eh |
| Nuclear Repulsion | 3075.11564892 | Eh |
| Dispersion correction | -0.028960682 | Eh |
Report data
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