GENERAL INFO
| Title: | benzovindiflupyr_CONF31_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423358 |
| 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 | 1.723719 |
| Cl2 | C18 | 1.723072 |
| F3 | C25 | 1.355442 |
| F4 | C25 | 1.366656 |
| O5 | C21 | 1.226996 |
| N6 | C16 | 1.414902 |
| N6 | H36 | 1.012116 |
| N6 | C21 | 1.350825 |
| N7 | C24 | 1.336888 |
| N7 | C26 | 1.447304 |
| N7 | N8 | 1.330803 |
| N8 | C23 | 1.314667 |
| C9 | C13 | 1.510633 |
| C9 | H27 | 1.086410 |
| C9 | C11 | 1.553136 |
| C9 | C14 | 1.510260 |
| C10 | C15 | 1.510053 |
| C10 | H28 | 1.086436 |
| C10 | C13 | 1.510499 |
| C10 | C12 | 1.549951 |
| C11 | C12 | 1.549155 |
| C11 | H29 | 1.089607 |
| C11 | H30 | 1.086638 |
| C12 | H32 | 1.089842 |
| C12 | H31 | 1.089487 |
| C13 | C18 | 1.316712 |
| C14 | C16 | 1.383263 |
| C14 | C15 | 1.398554 |
| C15 | C17 | 1.378718 |
| C16 | C19 | 1.396561 |
| C17 | C20 | 1.394740 |
| C17 | H33 | 1.082200 |
| C19 | C20 | 1.386221 |
| C19 | H34 | 1.082355 |
| C20 | H35 | 1.081798 |
| C21 | C22 | 1.466672 |
| C22 | C23 | 1.407717 |
| C22 | C24 | 1.380662 |
| C23 | C25 | 1.488496 |
| C24 | H37 | 1.077759 |
| C25 | H38 | 1.088048 |
| C26 | H41 | 1.084417 |
| C26 | H40 | 1.086021 |
| C26 | H39 | 1.087304 |
Solvation input
| CPCM Dielectric | -0.04036699Eh |
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 | -2054.63563503 | Eh |
| Nuclear Repulsion | 2765.44176541 | Eh |
| Electronic Energy | -4820.07740043 | Eh |
| One Electron Energy | -8322.32177384 | Eh |
| Two Electron Energy | 3502.24437341 | Eh |
| Potential Energy | -4103.39590362 | Eh |
| Kinetic Energy | 2048.76026859 | Eh |
| Virial Ratio | 2.00286777 | |
| Dispersion correction | -0.025787560 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.58246 | -15.46051 | 0.12195 |
| y | 26.18350 | -22.02459 | 4.15891 |
| z | -13.80930 | 12.02084 | -1.78846 |
| μ [Debye] | 11.51129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.63563503 | Eh |
| Final Single Point Energy | -2054.66142259 | |
| CPCM Dielectric | -0.04036699 | Eh |
| Nuclear Repulsion | 2765.44176541 | Eh |
| Dispersion correction | -0.025787560 | Eh |
Report data
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