GENERAL INFO
| Title: | carfentrazone-ethyl_CONF353_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364457 |
| 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 | 1.801381 |
| Cl2 | C18 | 1.728587 |
| F3 | C20 | 1.331546 |
| F4 | C22 | 1.351831 |
| F5 | C22 | 1.349521 |
| O6 | C24 | 1.315384 |
| O6 | C25 | 1.442068 |
| O7 | C17 | 1.210757 |
| O8 | C24 | 1.203476 |
| N9 | C14 | 1.401216 |
| N9 | C17 | 1.363168 |
| N9 | N11 | 1.365444 |
| N10 | C22 | 1.416491 |
| N10 | C19 | 1.383360 |
| N10 | C17 | 1.388658 |
| N11 | C19 | 1.282599 |
| C12 | C13 | 1.502064 |
| C12 | C18 | 1.393877 |
| C12 | C15 | 1.390843 |
| C13 | H28 | 1.092991 |
| C13 | C16 | 1.517371 |
| C13 | H27 | 1.088555 |
| C14 | C20 | 1.386587 |
| C14 | C15 | 1.385696 |
| C15 | H29 | 1.083423 |
| C16 | H30 | 1.090563 |
| C16 | C24 | 1.519709 |
| C18 | C21 | 1.386172 |
| C19 | C23 | 1.478571 |
| C20 | C21 | 1.376097 |
| C21 | H31 | 1.081852 |
| C22 | H32 | 1.088279 |
| C23 | H34 | 1.089276 |
| C23 | H35 | 1.087359 |
| C23 | H33 | 1.089932 |
| C25 | H36 | 1.091657 |
| C25 | H37 | 1.091728 |
| C25 | C26 | 1.506192 |
| C26 | H40 | 1.090449 |
| C26 | H38 | 1.090220 |
| C26 | H39 | 1.090446 |
Solvation input
| CPCM Dielectric | -0.03613744Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.11748548 | Eh |
| Nuclear Repulsion | 2687.27249941 | Eh |
| Electronic Energy | -4877.38998489 | Eh |
| One Electron Energy | -8356.94109498 | Eh |
| Two Electron Energy | 3479.55111008 | Eh |
| Potential Energy | -4374.02160941 | Eh |
| Kinetic Energy | 2183.90412393 | Eh |
| Virial Ratio | 2.00284507 | |
| Dispersion correction | -0.019728611 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.91008 | 16.80420 | 0.89412 |
| y | 30.14671 | -28.11884 | 2.02787 |
| z | -11.88518 | 10.39269 | -1.49249 |
| μ [Debye] | 6.79151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11748548 | Eh |
| Final Single Point Energy | -2190.13721409 | |
| CPCM Dielectric | -0.03613744 | Eh |
| Nuclear Repulsion | 2687.27249941 | Eh |
| Dispersion correction | -0.019728611 | Eh |
Report data
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