GENERAL INFO
| Title: | flumiclorac-pentyl_CONF333_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/289045 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.721557 |
| F2 | C19 | 1.335052 |
| O3 | C15 | 1.201954 |
| O4 | C16 | 1.202654 |
| O5 | C28 | 1.405183 |
| O5 | C20 | 1.344491 |
| O6 | C26 | 1.440391 |
| O6 | C29 | 1.312903 |
| O7 | C29 | 1.205391 |
| N8 | C17 | 1.403111 |
| N8 | C16 | 1.393769 |
| N8 | C15 | 1.393088 |
| C9 | C11 | 1.529866 |
| C9 | C10 | 1.528034 |
| C9 | H31 | 1.093805 |
| C9 | H30 | 1.090858 |
| C10 | C12 | 1.529804 |
| C10 | H33 | 1.093735 |
| C10 | H32 | 1.090894 |
| C11 | C13 | 1.483267 |
| C11 | H34 | 1.094814 |
| C11 | H35 | 1.092681 |
| C12 | C14 | 1.483240 |
| C12 | H36 | 1.094933 |
| C12 | H37 | 1.092624 |
| C13 | C15 | 1.483946 |
| C13 | C14 | 1.333641 |
| C14 | C16 | 1.482845 |
| C17 | C18 | 1.389123 |
| C17 | C19 | 1.382530 |
| C18 | C20 | 1.387807 |
| C18 | H38 | 1.081849 |
| C19 | C22 | 1.379100 |
| C20 | C24 | 1.397435 |
| C21 | C23 | 1.526639 |
| C21 | C25 | 1.524800 |
| C21 | H40 | 1.094368 |
| C21 | H39 | 1.094163 |
| C22 | C24 | 1.382010 |
| C22 | H43 | 1.081995 |
| C23 | C26 | 1.510976 |
| C23 | H42 | 1.094049 |
| C23 | H41 | 1.093549 |
| C25 | C27 | 1.520937 |
| C25 | H44 | 1.094811 |
| C25 | H45 | 1.093714 |
| C26 | H47 | 1.092035 |
| C26 | H46 | 1.091330 |
| C27 | H48 | 1.092106 |
| C27 | H49 | 1.091977 |
| C27 | H50 | 1.091115 |
| C28 | C29 | 1.517060 |
| C28 | H52 | 1.094337 |
| C28 | H51 | 1.092227 |
Solvation input
| CPCM Dielectric | -0.03565000Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.21669045 | Eh |
| Nuclear Repulsion | 3017.92592405 | Eh |
| Electronic Energy | -4823.14261450 | Eh |
| One Electron Energy | -8474.19432509 | Eh |
| Two Electron Energy | 3651.05171059 | Eh |
| Potential Energy | -3604.17578439 | Eh |
| Kinetic Energy | 1798.95909395 | Eh |
| Virial Ratio | 2.00347845 | |
| Dispersion correction | -0.026843851 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.10201 | 1.58393 | -1.51809 |
| y | -38.11493 | 37.08260 | -1.03232 |
| z | -18.46040 | 18.22734 | -0.23307 |
| μ [Debye] | 4.70377 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21669045 | Eh |
| CPCM Dielectric | -0.03565 | Eh |
| Nuclear Repulsion | 3017.92592405 | Eh |
| Dispersion correction | -0.026843851 | Eh |
Report data
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