GENERAL INFO
| Title: | Chlorfluazuron_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344192 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H9Cl3F5N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.721327 |
| Cl2 | C20 | 1.720046 |
| Cl3 | C23 | 1.716589 |
| F4 | C29 | 1.339156 |
| F5 | C29 | 1.337333 |
| F6 | C29 | 1.335167 |
| F7 | C30 | 1.333232 |
| F8 | C31 | 1.335977 |
| O9 | C16 | 1.364173 |
| O9 | C21 | 1.344913 |
| O10 | C26 | 1.212460 |
| O11 | C28 | 1.214710 |
| N12 | H37 | 1.016493 |
| N12 | C15 | 1.391813 |
| N12 | C26 | 1.349654 |
| N13 | C26 | 1.401102 |
| N13 | H40 | 1.012263 |
| N13 | C28 | 1.361199 |
| N14 | C27 | 1.326364 |
| N14 | C21 | 1.305152 |
| C15 | C17 | 1.393574 |
| C15 | C18 | 1.396290 |
| C16 | C19 | 1.384072 |
| C16 | C20 | 1.385671 |
| C17 | H35 | 1.077433 |
| C17 | C19 | 1.383686 |
| C18 | C20 | 1.379411 |
| C18 | H36 | 1.082656 |
| C21 | C23 | 1.396843 |
| C22 | C25 | 1.394268 |
| C22 | C27 | 1.381356 |
| C22 | C29 | 1.493151 |
| C23 | C25 | 1.374667 |
| C24 | C28 | 1.489475 |
| C24 | C31 | 1.387599 |
| C24 | C30 | 1.388488 |
| C25 | H38 | 1.082478 |
| C27 | H39 | 1.082360 |
| C30 | C32 | 1.378133 |
| C31 | C33 | 1.378681 |
| C32 | C34 | 1.387341 |
| C32 | H41 | 1.081476 |
| C33 | H42 | 1.081453 |
| C33 | C34 | 1.386743 |
| C34 | H43 | 1.081361 |
Solvation input
| CPCM Dielectric | -0.03419884Eh |
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 | -3037.59105510 | Eh |
| Nuclear Repulsion | 3884.23400359 | Eh |
| Electronic Energy | -6921.82505869 | Eh |
| One Electron Energy | -11912.21431125 | Eh |
| Two Electron Energy | 4990.38925256 | Eh |
| Potential Energy | -6067.17597103 | Eh |
| Kinetic Energy | 3029.58491593 | Eh |
| Virial Ratio | 2.00264265 | |
| Dispersion correction | -0.022564600 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.99485 | -41.48232 | 3.51253 |
| y | -2.62594 | 1.84476 | -0.78119 |
| z | 0.94259 | -1.33028 | -0.38769 |
| μ [Debye] | 9.19922 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3037.5910551 | Eh |
| Final Single Point Energy | -3037.6136197 | |
| CPCM Dielectric | -0.03419884 | Eh |
| Nuclear Repulsion | 3884.23400359 | Eh |
| Dispersion correction | -0.022564600 | Eh |
Report data
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