GENERAL INFO
| Title: | benzovindiflupyr_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423378 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15Cl2F2N3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C18 | 1.724242 |
| Cl2 | C18 | 1.724514 |
| F3 | C25 | 1.374002 |
| F4 | C25 | 1.350222 |
| O5 | C21 | 1.218320 |
| N6 | C16 | 1.406641 |
| N6 | H36 | 1.008848 |
| N6 | C21 | 1.360205 |
| N7 | C24 | 1.335051 |
| N7 | N8 | 1.326392 |
| N7 | C26 | 1.446109 |
| N8 | C23 | 1.315747 |
| C9 | H27 | 1.085572 |
| C9 | C11 | 1.552945 |
| C9 | C13 | 1.511286 |
| C9 | C14 | 1.511790 |
| C10 | C15 | 1.509237 |
| C10 | H28 | 1.086689 |
| C10 | C12 | 1.550090 |
| C10 | C13 | 1.508599 |
| C11 | H30 | 1.087154 |
| C11 | H29 | 1.090421 |
| C11 | C12 | 1.549675 |
| C12 | H31 | 1.089860 |
| C12 | H32 | 1.090334 |
| C13 | C18 | 1.316909 |
| C14 | C15 | 1.400404 |
| C14 | C16 | 1.385028 |
| C15 | C17 | 1.378211 |
| C16 | C19 | 1.399420 |
| C17 | H33 | 1.082319 |
| C17 | C20 | 1.393432 |
| C19 | H34 | 1.083486 |
| C19 | C20 | 1.384179 |
| C20 | H35 | 1.082063 |
| C21 | C22 | 1.470912 |
| C22 | C24 | 1.380680 |
| C22 | C23 | 1.413189 |
| C23 | C25 | 1.489295 |
| C24 | H37 | 1.077800 |
| C25 | H38 | 1.091196 |
| C26 | H41 | 1.087998 |
| C26 | H40 | 1.085257 |
| C26 | H39 | 1.087806 |
Solvation input
| CPCM Dielectric | -0.02870538Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2054.64865245 | Eh |
| Nuclear Repulsion | 2638.33888012 | Eh |
| Electronic Energy | -4692.98753256 | Eh |
| One Electron Energy | -8068.41527359 | Eh |
| Two Electron Energy | 3375.42774103 | Eh |
| Potential Energy | -4103.38388453 | Eh |
| Kinetic Energy | 2048.73523209 | Eh |
| Virial Ratio | 2.00288638 | |
| Dispersion correction | -0.021820103 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.39490 | -11.10747 | 1.28743 |
| y | 18.93208 | -17.95705 | 0.97502 |
| z | -17.39271 | 16.27371 | -1.11900 |
| μ [Debye] | 4.99403 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.64865245 | Eh |
| Final Single Point Energy | -2054.67047255 | |
| CPCM Dielectric | -0.02870538 | Eh |
| Nuclear Repulsion | 2638.33888012 | Eh |
| Dispersion correction | -0.021820103 | Eh |
Report data
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