GENERAL INFO
| Title: | carfentrazone-ethyl_CONF170_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364416 |
| 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 | 1.803397 |
| Cl2 | C18 | 1.729540 |
| F3 | C20 | 1.332601 |
| F4 | C22 | 1.349270 |
| F5 | C22 | 1.351349 |
| O6 | C25 | 1.443921 |
| O6 | C24 | 1.316202 |
| O7 | C17 | 1.214518 |
| O8 | C24 | 1.205484 |
| N9 | N11 | 1.366773 |
| N9 | C14 | 1.402756 |
| N9 | C17 | 1.359789 |
| N10 | C19 | 1.383926 |
| N10 | C22 | 1.416688 |
| N10 | C17 | 1.386718 |
| N11 | C19 | 1.283285 |
| C12 | C13 | 1.500356 |
| C12 | C18 | 1.393733 |
| C12 | C15 | 1.389116 |
| C13 | H27 | 1.089552 |
| C13 | H28 | 1.092843 |
| C13 | C16 | 1.518577 |
| C14 | C20 | 1.385396 |
| C14 | C15 | 1.385694 |
| C15 | H29 | 1.082280 |
| C16 | H30 | 1.089420 |
| C16 | C24 | 1.518872 |
| C18 | C21 | 1.385523 |
| C19 | C23 | 1.477207 |
| C20 | C21 | 1.377658 |
| C21 | H31 | 1.081767 |
| C22 | H32 | 1.087460 |
| C23 | H35 | 1.089124 |
| C23 | H34 | 1.086862 |
| C23 | H33 | 1.089427 |
| C25 | H36 | 1.090412 |
| C25 | H37 | 1.087990 |
| C25 | C26 | 1.509822 |
| C26 | H40 | 1.089099 |
| C26 | H38 | 1.090279 |
| C26 | H39 | 1.089799 |
Solvation input
| CPCM Dielectric | -0.03996404Eh |
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 | -2190.10836409 | Eh |
| Nuclear Repulsion | 2693.30412828 | Eh |
| Electronic Energy | -4883.41249236 | Eh |
| One Electron Energy | -8369.09983900 | Eh |
| Two Electron Energy | 3485.68734664 | Eh |
| Potential Energy | -4374.00335162 | Eh |
| Kinetic Energy | 2183.89498754 | Eh |
| Virial Ratio | 2.00284509 | |
| Dispersion correction | -0.020338944 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.78777 | 24.23064 | -0.55713 |
| y | 17.01439 | -16.62273 | 0.39167 |
| z | 16.22384 | -15.24414 | 0.97970 |
| μ [Debye] | 3.03275 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10836409 | Eh |
| Final Single Point Energy | -2190.12870303 | |
| CPCM Dielectric | -0.03996404 | Eh |
| Nuclear Repulsion | 2693.30412828 | Eh |
| Dispersion correction | -0.020338944 | Eh |
Report data
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