GENERAL INFO
| Title: | benzovindiflupyr_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423351 |
| 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 | 1.724291 |
| Cl2 | C18 | 1.724235 |
| F3 | C25 | 1.359814 |
| F4 | C25 | 1.371858 |
| O5 | C21 | 1.222704 |
| N6 | C16 | 1.406310 |
| N6 | H36 | 1.007806 |
| N6 | C21 | 1.353832 |
| N7 | C24 | 1.334748 |
| N7 | N8 | 1.325759 |
| N7 | C26 | 1.447634 |
| N8 | C23 | 1.316622 |
| C9 | H27 | 1.085135 |
| C9 | C11 | 1.553880 |
| C9 | C13 | 1.510195 |
| C9 | C14 | 1.511924 |
| C10 | C15 | 1.508901 |
| C10 | H28 | 1.086522 |
| C10 | C12 | 1.550428 |
| C10 | C13 | 1.508188 |
| C11 | H30 | 1.086857 |
| C11 | H29 | 1.090182 |
| C11 | C12 | 1.549832 |
| C12 | H31 | 1.089622 |
| C12 | H32 | 1.090027 |
| C13 | C18 | 1.316708 |
| C14 | C15 | 1.400979 |
| C14 | C16 | 1.385238 |
| C15 | C17 | 1.378236 |
| C16 | C19 | 1.399837 |
| C17 | H33 | 1.082241 |
| C17 | C20 | 1.393908 |
| C19 | H34 | 1.083384 |
| C19 | C20 | 1.384206 |
| C20 | H35 | 1.081870 |
| C21 | C22 | 1.472162 |
| C22 | C24 | 1.380637 |
| C22 | C23 | 1.415497 |
| C23 | C25 | 1.482153 |
| C24 | H37 | 1.077813 |
| C25 | H38 | 1.088981 |
| C26 | H39 | 1.087053 |
| C26 | H41 | 1.084485 |
| C26 | H40 | 1.087126 |
Solvation input
| CPCM Dielectric | -0.03094481Eh |
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 | -2054.64018978 | Eh |
| Nuclear Repulsion | 2652.79563229 | Eh |
| Electronic Energy | -4707.43582207 | Eh |
| One Electron Energy | -8098.31167750 | Eh |
| Two Electron Energy | 3390.87585543 | Eh |
| Potential Energy | -4103.38893081 | Eh |
| Kinetic Energy | 2048.74874103 | Eh |
| Virial Ratio | 2.00287563 | |
| Dispersion correction | -0.021887433 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.30466 | -12.91608 | 2.38858 |
| y | 15.57104 | -15.06205 | 0.50899 |
| z | -17.30263 | 16.53227 | -0.77036 |
| μ [Debye] | 6.50912 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.64018978 | Eh |
| Final Single Point Energy | -2054.66207721 | |
| CPCM Dielectric | -0.03094481 | Eh |
| Nuclear Repulsion | 2652.79563229 | Eh |
| Dispersion correction | -0.021887433 | Eh |
Report data
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