GENERAL INFO
| Title: | carfentrazone-ethyl_CONF163_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364563 |
| 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 | 1.796030 |
| Cl2 | C18 | 1.730056 |
| F3 | C20 | 1.326817 |
| F4 | C22 | 1.350118 |
| F5 | C22 | 1.349678 |
| O6 | C25 | 1.432952 |
| O6 | C24 | 1.322942 |
| O7 | C17 | 1.202078 |
| O8 | C24 | 1.198711 |
| N9 | C14 | 1.400038 |
| N9 | C17 | 1.371150 |
| N9 | N11 | 1.364572 |
| N10 | C19 | 1.382537 |
| N10 | C22 | 1.410748 |
| N10 | C17 | 1.396657 |
| N11 | C19 | 1.280863 |
| C12 | C13 | 1.500102 |
| C12 | C18 | 1.392986 |
| C12 | C15 | 1.388022 |
| C13 | H27 | 1.089696 |
| C13 | H28 | 1.092270 |
| C13 | C16 | 1.519637 |
| C14 | C20 | 1.386999 |
| C14 | C15 | 1.386419 |
| C15 | H29 | 1.081788 |
| C16 | H30 | 1.090288 |
| C16 | C24 | 1.519142 |
| C18 | C21 | 1.384402 |
| C19 | C23 | 1.480787 |
| C20 | C21 | 1.378739 |
| C21 | H31 | 1.080920 |
| C22 | H32 | 1.089556 |
| C23 | H35 | 1.089403 |
| C23 | H34 | 1.086726 |
| C23 | H33 | 1.089368 |
| C25 | H37 | 1.091260 |
| C25 | C26 | 1.513132 |
| C25 | H36 | 1.089096 |
| C26 | H40 | 1.089559 |
| C26 | H39 | 1.088692 |
| C26 | H38 | 1.090371 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09122695 | Eh |
| Nuclear Repulsion | 2696.19910245 | Eh |
| Electronic Energy | -4886.29032940 | Eh |
| One Electron Energy | -8374.63298988 | Eh |
| Two Electron Energy | 3488.34266048 | Eh |
| Potential Energy | -4374.07476814 | Eh |
| Kinetic Energy | 2183.98354118 | Eh |
| Virial Ratio | 2.00279658 | |
| Dispersion correction | -0.020459588 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.77715 | 22.30325 | -0.47390 |
| y | 27.65305 | -26.63813 | 1.01492 |
| z | 3.99876 | -4.40403 | -0.40527 |
| μ [Debye] | 3.02771 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09122695 | Eh |
| Final Single Point Energy | -2190.11168654 | |
| Nuclear Repulsion | 2696.19910245 | Eh |
| Dispersion correction | -0.020459588 | Eh |
Report data
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