GENERAL INFO
| Title: | Pyflubumide_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347258 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H31F6N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C21 | 1.336523 |
| F2 | C21 | 1.330669 |
| F3 | C21 | 1.333809 |
| F4 | C22 | 1.328943 |
| F5 | C22 | 1.334141 |
| F6 | C22 | 1.331132 |
| O7 | C30 | 1.423336 |
| O7 | C13 | 1.387245 |
| O8 | C26 | 1.207761 |
| O9 | C28 | 1.213296 |
| N10 | C28 | 1.402672 |
| N10 | C19 | 1.426076 |
| N10 | C26 | 1.410676 |
| N11 | C31 | 1.337848 |
| N11 | C37 | 1.442742 |
| N11 | N12 | 1.337669 |
| N12 | C32 | 1.315077 |
| C13 | C14 | 1.538873 |
| C13 | C21 | 1.572819 |
| C13 | C22 | 1.553660 |
| C14 | C15 | 1.410614 |
| C14 | C20 | 1.398960 |
| C15 | C18 | 1.396202 |
| C15 | C16 | 1.517458 |
| C16 | H39 | 1.095437 |
| C16 | C17 | 1.539291 |
| C16 | H38 | 1.084044 |
| C17 | H40 | 1.093832 |
| C17 | C25 | 1.523973 |
| C17 | C24 | 1.523422 |
| C18 | H41 | 1.081699 |
| C18 | C19 | 1.379329 |
| C19 | C23 | 1.383995 |
| C20 | C23 | 1.379073 |
| C20 | H42 | 1.078552 |
| C23 | H43 | 1.082251 |
| C24 | H44 | 1.091491 |
| C24 | H45 | 1.091590 |
| C24 | H46 | 1.091183 |
| C25 | H48 | 1.092725 |
| C25 | H47 | 1.091971 |
| C25 | H49 | 1.091543 |
| C26 | C27 | 1.517289 |
| C27 | H50 | 1.089467 |
| C27 | C34 | 1.522908 |
| C27 | C33 | 1.531426 |
| C28 | C29 | 1.461159 |
| C29 | C32 | 1.417444 |
| C29 | C31 | 1.389556 |
| C30 | H52 | 1.087950 |
| C30 | H51 | 1.091879 |
| C30 | H53 | 1.091122 |
| C31 | C35 | 1.483172 |
| C32 | C36 | 1.488581 |
| C33 | H54 | 1.091290 |
| C33 | H55 | 1.090067 |
| C33 | H56 | 1.089663 |
| C34 | H58 | 1.089657 |
| C34 | H59 | 1.090360 |
| C34 | H57 | 1.090455 |
| C35 | H60 | 1.091006 |
| C35 | H61 | 1.085834 |
| C35 | H62 | 1.090589 |
| C36 | H65 | 1.088660 |
| C36 | H64 | 1.089722 |
| C36 | H63 | 1.090880 |
| C37 | H67 | 1.089559 |
| C37 | H66 | 1.085608 |
| C37 | H68 | 1.089018 |
Solvation input
| CPCM Dielectric | -0.03746763Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.60780459 | Eh |
| Nuclear Repulsion | 4738.95803411 | Eh |
| Electronic Energy | -6699.56583870 | Eh |
| One Electron Energy | -12123.75932760 | Eh |
| Two Electron Energy | 5424.19348890 | Eh |
| Potential Energy | -3913.38335354 | Eh |
| Kinetic Energy | 1952.77554895 | Eh |
| Virial Ratio | 2.00401083 | |
| Dispersion correction | -0.045173740 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.75245 | -55.81528 | 0.93717 |
| y | -26.64152 | 24.69390 | -1.94762 |
| z | 26.15560 | -27.67040 | -1.51480 |
| μ [Debye] | 6.70869 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.60780459 | Eh |
| Final Single Point Energy | -1960.65297833 | |
| CPCM Dielectric | -0.03746763 | Eh |
| Nuclear Repulsion | 4738.95803411 | Eh |
| Dispersion correction | -0.045173740 | Eh |
Report data
This HTML file
