GENERAL INFO
| Title: | benzovindiflupyr_CONF29_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423361 |
| 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 | 1.723868 |
| Cl2 | C18 | 1.724045 |
| F3 | C25 | 1.374406 |
| F4 | C25 | 1.350651 |
| O5 | C21 | 1.221309 |
| N6 | C16 | 1.407388 |
| N6 | H36 | 1.008848 |
| N6 | C21 | 1.357885 |
| N7 | C24 | 1.334705 |
| N7 | N8 | 1.327581 |
| N7 | C26 | 1.447500 |
| N8 | C23 | 1.316135 |
| C9 | H27 | 1.085518 |
| C9 | C11 | 1.553014 |
| C9 | C13 | 1.510897 |
| C9 | C14 | 1.511698 |
| C10 | C15 | 1.508984 |
| C10 | H28 | 1.086455 |
| C10 | C12 | 1.549851 |
| C10 | C13 | 1.508371 |
| C11 | H30 | 1.086964 |
| C11 | H29 | 1.090059 |
| C11 | C12 | 1.549681 |
| C12 | H31 | 1.089494 |
| C12 | H32 | 1.089909 |
| C13 | C18 | 1.316736 |
| C14 | C15 | 1.400532 |
| C14 | C16 | 1.384737 |
| C15 | C17 | 1.378201 |
| C16 | C19 | 1.399201 |
| C17 | H33 | 1.082037 |
| C17 | C20 | 1.393703 |
| C19 | H34 | 1.083199 |
| C19 | C20 | 1.384368 |
| C20 | H35 | 1.081734 |
| C21 | C22 | 1.469339 |
| C22 | C24 | 1.380637 |
| C22 | C23 | 1.412669 |
| C23 | C25 | 1.488323 |
| C24 | H37 | 1.077513 |
| C25 | H38 | 1.090393 |
| C26 | H41 | 1.087241 |
| C26 | H40 | 1.084550 |
| C26 | H39 | 1.087057 |
Solvation input
| CPCM Dielectric | -0.03407240Eh |
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 | -2054.63808443 | Eh |
| Nuclear Repulsion | 2638.58808270 | Eh |
| Electronic Energy | -4693.22616714 | Eh |
| One Electron Energy | -8069.00815116 | Eh |
| Two Electron Energy | 3375.78198402 | Eh |
| Potential Energy | -4103.38003081 | Eh |
| Kinetic Energy | 2048.74194638 | Eh |
| Virial Ratio | 2.00287793 | |
| Dispersion correction | -0.021814189 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.36592 | -11.08709 | 1.27883 |
| y | 18.91839 | -17.92471 | 0.99368 |
| z | -17.43840 | 16.35130 | -1.08710 |
| μ [Debye] | 4.95787 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.63808443 | Eh |
| Final Single Point Energy | -2054.65989862 | |
| CPCM Dielectric | -0.0340724 | Eh |
| Nuclear Repulsion | 2638.5880827 | Eh |
| Dispersion correction | -0.021814189 | Eh |
Report data
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