GENERAL INFO
| Title: | benzovindiflupyr_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423360 |
| 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 | 1.723651 |
| Cl2 | C18 | 1.723196 |
| F3 | C25 | 1.373693 |
| F4 | C25 | 1.361248 |
| O5 | C21 | 1.222956 |
| N6 | H36 | 1.007371 |
| N6 | C16 | 1.405249 |
| N6 | C21 | 1.353511 |
| N7 | C26 | 1.445970 |
| N7 | N8 | 1.325300 |
| N7 | C24 | 1.336163 |
| N8 | C23 | 1.316704 |
| C9 | H27 | 1.085789 |
| C9 | C11 | 1.551724 |
| C9 | C13 | 1.508846 |
| C9 | C14 | 1.511616 |
| C10 | C12 | 1.553934 |
| C10 | C15 | 1.509732 |
| C10 | H28 | 1.086304 |
| C10 | C13 | 1.507600 |
| C11 | C12 | 1.551726 |
| C11 | H30 | 1.089824 |
| C11 | H29 | 1.089954 |
| C12 | H31 | 1.089414 |
| C12 | H32 | 1.089922 |
| C13 | C18 | 1.316798 |
| C14 | C15 | 1.396147 |
| C14 | C16 | 1.385241 |
| C15 | C17 | 1.378830 |
| C16 | C19 | 1.399759 |
| C17 | H33 | 1.082118 |
| C17 | C20 | 1.393849 |
| C19 | H34 | 1.078824 |
| C19 | C20 | 1.387250 |
| C20 | H35 | 1.082031 |
| C21 | C22 | 1.473532 |
| C22 | C24 | 1.379688 |
| C22 | C23 | 1.413504 |
| C23 | C25 | 1.481906 |
| C24 | H37 | 1.077624 |
| C25 | H38 | 1.089239 |
| C26 | H39 | 1.084624 |
| C26 | H41 | 1.084598 |
| C26 | H40 | 1.087119 |
Solvation input
| CPCM Dielectric | -0.03437568Eh |
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 | -2054.64089152 | Eh |
| Nuclear Repulsion | 2675.37210669 | Eh |
| Electronic Energy | -4730.01299821 | Eh |
| One Electron Energy | -8142.87884746 | Eh |
| Two Electron Energy | 3412.86584925 | Eh |
| Potential Energy | -4103.38651617 | Eh |
| Kinetic Energy | 2048.74562465 | Eh |
| Virial Ratio | 2.00287750 | |
| Dispersion correction | -0.022428662 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.00363 | -16.81728 | 2.18634 |
| y | 20.00929 | -19.66086 | 0.34843 |
| z | -9.39325 | 7.47420 | -1.91905 |
| μ [Debye] | 7.44720 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.64089152 | Eh |
| Final Single Point Energy | -2054.66332018 | |
| CPCM Dielectric | -0.03437568 | Eh |
| Nuclear Repulsion | 2675.37210669 | Eh |
| Dispersion correction | -0.022428662 | Eh |
Report data
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