GENERAL INFO
| Title: | carfentrazone-ethyl_CONF139_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364516 |
| 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 | 1.787341 |
| Cl2 | C18 | 1.728783 |
| F3 | C20 | 1.331170 |
| F4 | C22 | 1.350201 |
| F5 | C22 | 1.351814 |
| O6 | C25 | 1.441670 |
| O6 | C24 | 1.316822 |
| O7 | C17 | 1.210148 |
| O8 | C24 | 1.202162 |
| N9 | C14 | 1.399932 |
| N9 | C17 | 1.363589 |
| N9 | N11 | 1.365853 |
| N10 | C22 | 1.414686 |
| N10 | C17 | 1.388754 |
| N10 | C19 | 1.382943 |
| N11 | C19 | 1.282118 |
| C12 | C15 | 1.388898 |
| C12 | C18 | 1.393298 |
| C12 | C13 | 1.503134 |
| C13 | H28 | 1.090677 |
| C13 | C16 | 1.532476 |
| C13 | H27 | 1.089820 |
| C14 | C15 | 1.385736 |
| C14 | C20 | 1.386165 |
| C15 | H29 | 1.083179 |
| C16 | H30 | 1.089260 |
| C16 | C24 | 1.518965 |
| C18 | C21 | 1.385407 |
| C19 | C23 | 1.478668 |
| C20 | C21 | 1.378088 |
| C21 | H31 | 1.081986 |
| C22 | H32 | 1.088312 |
| C23 | H34 | 1.087380 |
| C23 | H33 | 1.089681 |
| C23 | H35 | 1.089548 |
| C25 | H36 | 1.088719 |
| C25 | C26 | 1.510093 |
| C25 | H37 | 1.091162 |
| C26 | H40 | 1.090313 |
| C26 | H38 | 1.090834 |
| C26 | H39 | 1.089084 |
Solvation input
| CPCM Dielectric | -0.03257754Eh |
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 | -2190.11708695 | Eh |
| Nuclear Repulsion | 2801.02218308 | Eh |
| Electronic Energy | -4991.13927003 | Eh |
| One Electron Energy | -8583.70425586 | Eh |
| Two Electron Energy | 3592.56498583 | Eh |
| Potential Energy | -4374.03672518 | Eh |
| Kinetic Energy | 2183.91963822 | Eh |
| Virial Ratio | 2.00283776 | |
| Dispersion correction | -0.023145386 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.34639 | 2.28539 | 0.93900 |
| y | 21.37749 | -20.76582 | 0.61168 |
| z | 8.74611 | -7.59987 | 1.14624 |
| μ [Debye] | 4.07461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11708695 | Eh |
| Final Single Point Energy | -2190.14023234 | |
| CPCM Dielectric | -0.03257754 | Eh |
| Nuclear Repulsion | 2801.02218308 | Eh |
| Dispersion correction | -0.023145386 | Eh |
Report data
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