GENERAL INFO
| Title: | flumiclorac-pentyl_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363992 |
| 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 | 1.721898 |
| F2 | C19 | 1.335288 |
| O3 | C15 | 1.202486 |
| O4 | C16 | 1.202614 |
| O5 | C28 | 1.404055 |
| O5 | C20 | 1.344280 |
| O6 | C26 | 1.442644 |
| O6 | C29 | 1.314399 |
| O7 | C29 | 1.205372 |
| N8 | C16 | 1.393657 |
| N8 | C15 | 1.393628 |
| N8 | C17 | 1.402776 |
| C9 | C10 | 1.527950 |
| C9 | H30 | 1.094058 |
| C9 | H31 | 1.090942 |
| C9 | C11 | 1.530068 |
| C10 | H32 | 1.093917 |
| C10 | H33 | 1.090901 |
| C10 | C12 | 1.529634 |
| C11 | C13 | 1.483210 |
| C11 | H35 | 1.095057 |
| C11 | H34 | 1.092786 |
| C12 | H37 | 1.095291 |
| C12 | H36 | 1.092782 |
| C12 | C14 | 1.482618 |
| C13 | C15 | 1.483723 |
| C13 | C14 | 1.333584 |
| C14 | C16 | 1.482832 |
| C17 | C19 | 1.381906 |
| C17 | C18 | 1.389886 |
| C18 | C20 | 1.387532 |
| C18 | H38 | 1.081767 |
| C19 | C22 | 1.379551 |
| C20 | C24 | 1.398285 |
| C21 | H40 | 1.093876 |
| C21 | C23 | 1.524730 |
| C21 | H39 | 1.093910 |
| C21 | C25 | 1.523890 |
| C22 | H43 | 1.082005 |
| C22 | C24 | 1.381672 |
| C23 | C26 | 1.514248 |
| C23 | H42 | 1.093368 |
| C23 | H41 | 1.094485 |
| C25 | C27 | 1.521353 |
| C25 | H45 | 1.094666 |
| C25 | H44 | 1.093225 |
| C26 | H46 | 1.090674 |
| C26 | H47 | 1.089116 |
| C27 | H48 | 1.091180 |
| C27 | H49 | 1.092134 |
| C27 | H50 | 1.092450 |
| C28 | H51 | 1.092936 |
| C28 | H52 | 1.093754 |
| C28 | C29 | 1.517292 |
Solvation input
| CPCM Dielectric | -0.03611081Eh |
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 | -1805.21517183 | Eh |
| Nuclear Repulsion | 3142.76259206 | Eh |
| Electronic Energy | -4947.97776389 | Eh |
| One Electron Energy | -8723.56537764 | Eh |
| Two Electron Energy | 3775.58761375 | Eh |
| Potential Energy | -3604.16474976 | Eh |
| Kinetic Energy | 1798.94957793 | Eh |
| Virial Ratio | 2.00348292 | |
| Dispersion correction | -0.032309002 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.18055 | 29.73464 | -1.44590 |
| y | -39.20537 | 38.13918 | -1.06619 |
| z | 2.47636 | -2.34722 | 0.12914 |
| μ [Debye] | 4.57812 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21517183 | Eh |
| Final Single Point Energy | -1805.24748083 | |
| CPCM Dielectric | -0.03611081 | Eh |
| Nuclear Repulsion | 3142.76259206 | Eh |
| Dispersion correction | -0.032309002 | Eh |
Report data
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