GENERAL INFO
| Title: | carfentrazone-ethyl_CONF114_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364524 |
| 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 | 1.794570 |
| Cl2 | C18 | 1.729100 |
| F3 | C20 | 1.331370 |
| F4 | C22 | 1.350083 |
| F5 | C22 | 1.351150 |
| O6 | C24 | 1.314985 |
| O6 | C25 | 1.441159 |
| O7 | C17 | 1.210375 |
| O8 | C24 | 1.203903 |
| N9 | C14 | 1.400451 |
| N9 | C17 | 1.363996 |
| N9 | N11 | 1.366301 |
| N10 | C22 | 1.415666 |
| N10 | C17 | 1.388612 |
| N10 | C19 | 1.382099 |
| N11 | C19 | 1.282320 |
| C12 | C18 | 1.393917 |
| C12 | C13 | 1.503349 |
| C12 | C15 | 1.389114 |
| C13 | H28 | 1.089851 |
| C13 | H27 | 1.090413 |
| C13 | C16 | 1.530187 |
| C14 | C20 | 1.385953 |
| C14 | C15 | 1.386086 |
| C15 | H29 | 1.082561 |
| C16 | H30 | 1.088280 |
| C16 | C24 | 1.516648 |
| C18 | C21 | 1.384860 |
| C19 | C23 | 1.477384 |
| C20 | C21 | 1.378824 |
| C21 | H31 | 1.082025 |
| C22 | H32 | 1.088718 |
| C23 | H34 | 1.089367 |
| C23 | H35 | 1.087470 |
| C23 | H33 | 1.089376 |
| C25 | H37 | 1.091582 |
| C25 | H36 | 1.091553 |
| C25 | C26 | 1.505993 |
| C26 | H38 | 1.090310 |
| C26 | H39 | 1.090410 |
| C26 | H40 | 1.090451 |
Solvation input
| CPCM Dielectric | -0.03303672Eh |
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 | -2190.11794336 | Eh |
| Nuclear Repulsion | 2808.99179036 | Eh |
| Electronic Energy | -4999.10973372 | Eh |
| One Electron Energy | -8599.56457582 | Eh |
| Two Electron Energy | 3600.45484209 | Eh |
| Potential Energy | -4374.03309004 | Eh |
| Kinetic Energy | 2183.91514668 | Eh |
| Virial Ratio | 2.00284022 | |
| Dispersion correction | -0.023792791 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.31437 | -0.13041 | 1.18396 |
| y | 24.23564 | -22.50244 | 1.73319 |
| z | 3.29593 | -3.76875 | -0.47282 |
| μ [Debye] | 5.46887 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11794336 | Eh |
| Final Single Point Energy | -2190.14173615 | |
| CPCM Dielectric | -0.03303672 | Eh |
| Nuclear Repulsion | 2808.99179036 | Eh |
| Dispersion correction | -0.023792791 | Eh |
Report data
This HTML file
