GENERAL INFO
| Title: | carfentrazone-ethyl_CONF83_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364530 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14Cl2F3N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.790444 |
| Cl2 | C18 | 1.726588 |
| F3 | C20 | 1.326482 |
| F4 | C22 | 1.349752 |
| F5 | C22 | 1.349770 |
| O6 | C24 | 1.324702 |
| O6 | C25 | 1.433566 |
| O7 | C17 | 1.201414 |
| O8 | C24 | 1.197502 |
| N9 | C14 | 1.400599 |
| N9 | C17 | 1.371910 |
| N9 | N11 | 1.365732 |
| N10 | C22 | 1.412322 |
| N10 | C17 | 1.398439 |
| N10 | C19 | 1.380632 |
| N11 | C19 | 1.281487 |
| C12 | C18 | 1.393262 |
| C12 | C13 | 1.503296 |
| C12 | C15 | 1.388483 |
| C13 | H27 | 1.090568 |
| C13 | C16 | 1.529109 |
| C13 | H28 | 1.089565 |
| C14 | C20 | 1.386871 |
| C14 | C15 | 1.386012 |
| C15 | H29 | 1.081731 |
| C16 | H30 | 1.088183 |
| C16 | C24 | 1.517206 |
| C18 | C21 | 1.384536 |
| C19 | C23 | 1.480118 |
| C20 | C21 | 1.379558 |
| C21 | H31 | 1.080958 |
| C22 | H32 | 1.089809 |
| C23 | H33 | 1.089258 |
| C23 | H34 | 1.086713 |
| C23 | H35 | 1.089308 |
| C25 | C26 | 1.508430 |
| C25 | H37 | 1.091891 |
| C25 | H36 | 1.092077 |
| C26 | H40 | 1.090354 |
| C26 | H38 | 1.089625 |
| C26 | H39 | 1.089438 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09041751 | Eh |
| Nuclear Repulsion | 2811.68757008 | Eh |
| Electronic Energy | -5001.77798759 | Eh |
| One Electron Energy | -8604.84271822 | Eh |
| Two Electron Energy | 3603.06473063 | Eh |
| Potential Energy | -4374.06654229 | Eh |
| Kinetic Energy | 2183.97612478 | Eh |
| Virial Ratio | 2.00279962 | |
| Dispersion correction | -0.024037330 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.92706 | -0.93301 | 0.99405 |
| y | 23.71540 | -22.65009 | 1.06531 |
| z | 2.61759 | -2.94659 | -0.32900 |
| μ [Debye] | 3.79679 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09041751 | Eh |
| Final Single Point Energy | -2190.11445484 | |
| Nuclear Repulsion | 2811.68757008 | Eh |
| Dispersion correction | -0.024037330 | Eh |
Report data
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