GENERAL INFO
| Title: | flumiclorac-pentyl_CONF1017_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364049 |
| 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 | 1.721886 |
| F2 | C19 | 1.335603 |
| O3 | C15 | 1.201992 |
| O4 | C16 | 1.202400 |
| O5 | C20 | 1.343400 |
| O5 | C28 | 1.402002 |
| O6 | C29 | 1.319405 |
| O6 | C26 | 1.439320 |
| O7 | C29 | 1.202643 |
| N8 | C15 | 1.393878 |
| N8 | C17 | 1.403202 |
| N8 | C16 | 1.393872 |
| C9 | H30 | 1.093738 |
| C9 | H31 | 1.090928 |
| C9 | C10 | 1.528259 |
| C9 | C11 | 1.529892 |
| C10 | H33 | 1.090939 |
| C10 | H32 | 1.093801 |
| C10 | C12 | 1.529575 |
| C11 | C13 | 1.483061 |
| C11 | H35 | 1.094990 |
| C11 | H34 | 1.092556 |
| C12 | H37 | 1.095003 |
| C12 | H36 | 1.092607 |
| C12 | C14 | 1.483061 |
| C13 | C15 | 1.483781 |
| C13 | C14 | 1.333443 |
| C14 | C16 | 1.482573 |
| C17 | C18 | 1.390428 |
| C17 | C19 | 1.383050 |
| C18 | C20 | 1.387634 |
| C18 | H38 | 1.081482 |
| C19 | C22 | 1.378916 |
| C20 | C24 | 1.397975 |
| C21 | C23 | 1.523923 |
| C21 | H40 | 1.095171 |
| C21 | H39 | 1.095235 |
| C21 | C25 | 1.523514 |
| C22 | H43 | 1.082108 |
| C22 | C24 | 1.381400 |
| C23 | H41 | 1.093100 |
| C23 | H42 | 1.093857 |
| C23 | C26 | 1.515656 |
| C25 | H45 | 1.094290 |
| C25 | C27 | 1.520357 |
| C25 | H44 | 1.094281 |
| C26 | H47 | 1.089749 |
| C26 | H46 | 1.091942 |
| C27 | H50 | 1.091046 |
| C27 | H49 | 1.092034 |
| C27 | H48 | 1.091876 |
| C28 | H51 | 1.095934 |
| C28 | H52 | 1.092045 |
| C28 | C29 | 1.513614 |
Solvation input
| CPCM Dielectric | -0.03898434Eh |
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 | -1805.21794299 | Eh |
| Nuclear Repulsion | 2884.79269728 | Eh |
| Electronic Energy | -4690.01064027 | Eh |
| One Electron Energy | -8208.17805770 | Eh |
| Two Electron Energy | 3518.16741743 | Eh |
| Potential Energy | -3604.17290388 | Eh |
| Kinetic Energy | 1798.95496089 | Eh |
| Virial Ratio | 2.00348146 | |
| Dispersion correction | -0.024144722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.36865 | -1.75007 | -1.38143 |
| y | -53.48810 | 50.58393 | -2.90418 |
| z | -34.21913 | 34.32947 | 0.11033 |
| μ [Debye] | 8.17920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21794299 | Eh |
| Final Single Point Energy | -1805.24208771 | |
| CPCM Dielectric | -0.03898434 | Eh |
| Nuclear Repulsion | 2884.79269728 | Eh |
| Dispersion correction | -0.024144722 | Eh |
Report data
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