GENERAL INFO
| Title: | benzovindiflupyr_CONF47_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423352 |
| 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 | 1.723676 |
| Cl2 | C18 | 1.722897 |
| F3 | C25 | 1.361313 |
| F4 | C25 | 1.360427 |
| O5 | C21 | 1.219547 |
| N6 | C16 | 1.398684 |
| N6 | C21 | 1.358863 |
| N6 | H36 | 1.007676 |
| N7 | N8 | 1.326203 |
| N7 | C24 | 1.337817 |
| N7 | C26 | 1.447204 |
| N8 | C23 | 1.316391 |
| C9 | H27 | 1.087699 |
| C9 | C11 | 1.552329 |
| C9 | C13 | 1.508865 |
| C9 | C14 | 1.513405 |
| C10 | C12 | 1.553076 |
| C10 | C15 | 1.509699 |
| C10 | H28 | 1.086367 |
| C10 | C13 | 1.508118 |
| C11 | C12 | 1.550703 |
| C11 | H30 | 1.089364 |
| C11 | H29 | 1.089936 |
| C12 | H31 | 1.089356 |
| C12 | H32 | 1.089931 |
| C13 | C18 | 1.316738 |
| C14 | C16 | 1.387451 |
| C14 | C15 | 1.394630 |
| C15 | C17 | 1.379366 |
| C16 | C19 | 1.401172 |
| C17 | C20 | 1.392879 |
| C17 | H33 | 1.082045 |
| C19 | H34 | 1.077793 |
| C19 | C20 | 1.387824 |
| C20 | H35 | 1.082103 |
| C21 | C22 | 1.469836 |
| C22 | C24 | 1.380188 |
| C22 | C23 | 1.409487 |
| C23 | C25 | 1.482840 |
| C24 | H37 | 1.078613 |
| C25 | H38 | 1.089326 |
| C26 | H40 | 1.084235 |
| C26 | H39 | 1.087303 |
| C26 | H41 | 1.085776 |
Solvation input
| CPCM Dielectric | -0.04499067Eh |
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 | -2054.63982809 | Eh |
| Nuclear Repulsion | 2591.05306266 | Eh |
| Electronic Energy | -4645.69289075 | Eh |
| One Electron Energy | -7973.37273813 | Eh |
| Two Electron Energy | 3327.67984739 | Eh |
| Potential Energy | -4103.40213124 | Eh |
| Kinetic Energy | 2048.76230315 | Eh |
| Virial Ratio | 2.00286882 | |
| Dispersion correction | -0.020707825 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.34231 | -3.41730 | -1.07499 |
| y | -0.30784 | -2.83384 | -3.14168 |
| z | -6.68975 | 7.61580 | 0.92605 |
| μ [Debye] | 8.76213 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.63982809 | Eh |
| Final Single Point Energy | -2054.66053592 | |
| CPCM Dielectric | -0.04499067 | Eh |
| Nuclear Repulsion | 2591.05306266 | Eh |
| Dispersion correction | -0.020707825 | Eh |
Report data
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