GENERAL INFO
| Title: | benzovindiflupyr_CONF30_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423359 |
| 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 | 1.724272 |
| Cl2 | C18 | 1.724122 |
| F3 | C25 | 1.375310 |
| F4 | C25 | 1.350013 |
| O5 | C21 | 1.221540 |
| N6 | C16 | 1.407372 |
| N6 | H36 | 1.008513 |
| N6 | C21 | 1.357315 |
| N7 | C24 | 1.334475 |
| N7 | N8 | 1.327743 |
| N7 | C26 | 1.447637 |
| N8 | C23 | 1.315702 |
| C9 | H27 | 1.085536 |
| C9 | C11 | 1.553718 |
| C9 | C13 | 1.510626 |
| C9 | C14 | 1.511608 |
| C10 | C15 | 1.508970 |
| C10 | H28 | 1.086525 |
| C10 | C12 | 1.550253 |
| C10 | C13 | 1.508515 |
| C11 | H30 | 1.086971 |
| C11 | H29 | 1.090149 |
| C11 | C12 | 1.549805 |
| C12 | H31 | 1.089600 |
| C12 | H32 | 1.090071 |
| C13 | C18 | 1.316739 |
| C14 | C15 | 1.400612 |
| C14 | C16 | 1.384621 |
| C15 | C17 | 1.378253 |
| C16 | C19 | 1.399281 |
| C17 | H33 | 1.082161 |
| C17 | C20 | 1.393866 |
| C19 | H34 | 1.083299 |
| C19 | C20 | 1.384313 |
| C20 | H35 | 1.081768 |
| C21 | C22 | 1.469390 |
| C22 | C24 | 1.380571 |
| C22 | C23 | 1.412863 |
| C23 | C25 | 1.488169 |
| C24 | H37 | 1.077735 |
| C25 | H38 | 1.090082 |
| C26 | H39 | 1.087098 |
| C26 | H41 | 1.084527 |
| C26 | H40 | 1.087211 |
Solvation input
| CPCM Dielectric | -0.03367490Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2054.63805288 | Eh |
| Nuclear Repulsion | 2635.72114794 | Eh |
| Electronic Energy | -4690.35920082 | Eh |
| One Electron Energy | -8063.28903714 | Eh |
| Two Electron Energy | 3372.92983633 | Eh |
| Potential Energy | -4103.38115898 | Eh |
| Kinetic Energy | 2048.74310610 | Eh |
| Virial Ratio | 2.00287735 | |
| Dispersion correction | -0.021765501 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.17056 | -10.92170 | 1.24886 |
| y | 18.03055 | -17.16217 | 0.86837 |
| z | -17.94608 | 16.83008 | -1.11600 |
| μ [Debye] | 4.79531 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.63805288 | Eh |
| Final Single Point Energy | -2054.65981838 | |
| CPCM Dielectric | -0.0336749 | Eh |
| Nuclear Repulsion | 2635.72114794 | Eh |
| Dispersion correction | -0.021765501 | Eh |
Report data
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