GENERAL INFO
| Title: | benzovindiflupyr_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423364 |
| 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 | 1.723300 |
| Cl2 | C18 | 1.724886 |
| F3 | C25 | 1.371657 |
| F4 | C25 | 1.358830 |
| O5 | C21 | 1.222654 |
| N6 | H36 | 1.007777 |
| N6 | C21 | 1.356173 |
| N6 | C16 | 1.407605 |
| N7 | C24 | 1.334594 |
| N7 | N8 | 1.326036 |
| N7 | C26 | 1.445123 |
| N8 | C23 | 1.316507 |
| C9 | H27 | 1.083485 |
| C9 | C11 | 1.552365 |
| C9 | C13 | 1.508685 |
| C9 | C14 | 1.511738 |
| C10 | C12 | 1.551801 |
| C10 | C15 | 1.509479 |
| C10 | H28 | 1.086532 |
| C10 | C13 | 1.508400 |
| C11 | C12 | 1.550199 |
| C11 | H30 | 1.089542 |
| C11 | H29 | 1.090082 |
| C12 | H31 | 1.089481 |
| C12 | H32 | 1.090098 |
| C13 | C18 | 1.316680 |
| C14 | C15 | 1.399574 |
| C14 | C16 | 1.383999 |
| C15 | C17 | 1.379169 |
| C16 | C19 | 1.398306 |
| C17 | C20 | 1.393545 |
| C17 | H33 | 1.082302 |
| C19 | H34 | 1.083242 |
| C19 | C20 | 1.385483 |
| C20 | H35 | 1.081834 |
| C21 | C22 | 1.471706 |
| C22 | C24 | 1.381344 |
| C22 | C23 | 1.415351 |
| C23 | C25 | 1.482994 |
| C24 | H37 | 1.077507 |
| C25 | H38 | 1.089054 |
| C26 | H41 | 1.087193 |
| C26 | H40 | 1.085037 |
| C26 | H39 | 1.086932 |
Solvation input
| CPCM Dielectric | -0.03388597Eh |
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 | -2054.64055973 | Eh |
| Nuclear Repulsion | 2659.27129038 | Eh |
| Electronic Energy | -4713.91185011 | Eh |
| One Electron Energy | -8111.49836408 | Eh |
| Two Electron Energy | 3397.58651397 | Eh |
| Potential Energy | -4103.39021029 | Eh |
| Kinetic Energy | 2048.74965057 | Eh |
| Virial Ratio | 2.00287537 | |
| Dispersion correction | -0.021894185 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.87480 | -7.77019 | 2.10461 |
| y | 6.13799 | -6.10541 | 0.03259 |
| z | -8.02929 | 7.34547 | -0.68382 |
| μ [Debye] | 5.62540 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.64055973 | Eh |
| Final Single Point Energy | -2054.66245391 | |
| CPCM Dielectric | -0.03388597 | Eh |
| Nuclear Repulsion | 2659.27129038 | Eh |
| Dispersion correction | -0.021894185 | Eh |
Report data
This HTML file
