GENERAL INFO
| Title: | carfentrazone-ethyl_CONF258_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364385 |
| 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 | 1.786181 |
| Cl2 | C18 | 1.729383 |
| F3 | C20 | 1.331883 |
| F4 | C22 | 1.350285 |
| F5 | C22 | 1.349968 |
| O6 | C25 | 1.443256 |
| O6 | C24 | 1.317636 |
| O7 | C17 | 1.213875 |
| O8 | C24 | 1.203221 |
| N9 | C14 | 1.401955 |
| N9 | N11 | 1.367098 |
| N9 | C17 | 1.361454 |
| N10 | C22 | 1.418033 |
| N10 | C17 | 1.386207 |
| N10 | C19 | 1.383250 |
| N11 | C19 | 1.283459 |
| C12 | C18 | 1.392539 |
| C12 | C13 | 1.503204 |
| C12 | C15 | 1.389413 |
| C13 | H28 | 1.089790 |
| C13 | H27 | 1.089942 |
| C13 | C16 | 1.534221 |
| C14 | C15 | 1.385444 |
| C14 | C20 | 1.386743 |
| C15 | H29 | 1.082777 |
| C16 | H30 | 1.089736 |
| C16 | C24 | 1.518479 |
| C18 | C21 | 1.384701 |
| C19 | C23 | 1.477218 |
| C20 | C21 | 1.377318 |
| C21 | H31 | 1.081512 |
| C22 | H32 | 1.087830 |
| C23 | H34 | 1.089676 |
| C23 | H35 | 1.087115 |
| C23 | H33 | 1.089499 |
| C25 | C26 | 1.509563 |
| C25 | H36 | 1.088088 |
| C25 | H37 | 1.090386 |
| C26 | H38 | 1.089770 |
| C26 | H40 | 1.089216 |
| C26 | H39 | 1.090155 |
Solvation input
| CPCM Dielectric | -0.04351734Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -2190.10680477 | Eh |
| Nuclear Repulsion | 2765.99640930 | Eh |
| Electronic Energy | -4956.10321407 | Eh |
| One Electron Energy | -8513.88462867 | Eh |
| Two Electron Energy | 3557.78141460 | Eh |
| Potential Energy | -4374.01104826 | Eh |
| Kinetic Energy | 2183.90424349 | Eh |
| Virial Ratio | 2.00284013 | |
| Dispersion correction | -0.022192766 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.60775 | 9.78097 | 2.17322 |
| y | 10.11587 | -10.43444 | -0.31857 |
| z | 1.05489 | -0.73215 | 0.32274 |
| μ [Debye] | 5.64286 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10680477 | Eh |
| Final Single Point Energy | -2190.12899753 | |
| CPCM Dielectric | -0.04351734 | Eh |
| Nuclear Repulsion | 2765.9964093 | Eh |
| Dispersion correction | -0.022192766 | Eh |
Report data
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