GENERAL INFO
| Title: | Pyflubumide_CONF53_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347202 |
| 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 | 1.327211 |
| F2 | C21 | 1.330845 |
| F3 | C21 | 1.335111 |
| F4 | C22 | 1.332470 |
| F5 | C22 | 1.330939 |
| F6 | C22 | 1.335194 |
| O7 | C30 | 1.425811 |
| O7 | C13 | 1.389145 |
| O8 | C26 | 1.211593 |
| O9 | C28 | 1.214575 |
| N10 | C28 | 1.411374 |
| N10 | C26 | 1.401359 |
| N10 | C19 | 1.427427 |
| N11 | C31 | 1.337203 |
| N11 | C37 | 1.444440 |
| N11 | N12 | 1.342401 |
| N12 | C32 | 1.312789 |
| C13 | C14 | 1.539870 |
| C13 | C22 | 1.570542 |
| C13 | C21 | 1.551240 |
| C14 | C15 | 1.411056 |
| C14 | C20 | 1.398294 |
| C15 | C18 | 1.397694 |
| C15 | C16 | 1.518571 |
| C16 | H38 | 1.095112 |
| C16 | H39 | 1.084095 |
| C16 | C17 | 1.537117 |
| C17 | H40 | 1.093683 |
| C17 | C24 | 1.524539 |
| C17 | C25 | 1.523253 |
| C18 | H41 | 1.081799 |
| C18 | C19 | 1.381358 |
| C19 | C23 | 1.384465 |
| C20 | H42 | 1.078231 |
| C20 | C23 | 1.379183 |
| C23 | H43 | 1.082695 |
| C24 | H44 | 1.091380 |
| C24 | H45 | 1.092667 |
| C24 | H46 | 1.091249 |
| C25 | H47 | 1.091182 |
| C25 | H48 | 1.090991 |
| C25 | H49 | 1.091483 |
| C26 | C27 | 1.518000 |
| C27 | C34 | 1.522684 |
| C27 | C33 | 1.531652 |
| C27 | H50 | 1.089912 |
| C28 | C29 | 1.451256 |
| C29 | C31 | 1.391480 |
| C29 | C32 | 1.416940 |
| C30 | H53 | 1.091275 |
| C30 | H52 | 1.087480 |
| C30 | H51 | 1.090400 |
| C31 | C35 | 1.481739 |
| C32 | C36 | 1.486356 |
| C33 | H54 | 1.089819 |
| C33 | H56 | 1.089977 |
| C33 | H55 | 1.091278 |
| C34 | H57 | 1.089667 |
| C34 | H59 | 1.090542 |
| C34 | H58 | 1.089979 |
| C35 | H60 | 1.091636 |
| C35 | H61 | 1.090429 |
| C35 | H62 | 1.085564 |
| C36 | H63 | 1.089092 |
| C36 | H65 | 1.090641 |
| C36 | H64 | 1.091702 |
| C37 | H67 | 1.085003 |
| C37 | H66 | 1.088214 |
| C37 | H68 | 1.089303 |
Solvation input
| CPCM Dielectric | -0.04681429Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.59649167 | Eh |
| Nuclear Repulsion | 4745.57501133 | Eh |
| Electronic Energy | -6706.17150300 | Eh |
| One Electron Energy | -12136.06255847 | Eh |
| Two Electron Energy | 5429.89105546 | Eh |
| Potential Energy | -3913.37638467 | Eh |
| Kinetic Energy | 1952.77989301 | Eh |
| Virial Ratio | 2.00400281 | |
| Dispersion correction | -0.045920558 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.69188 | -55.10356 | 0.58833 |
| y | -20.58000 | 20.20096 | -0.37903 |
| z | -41.56267 | 38.58295 | -2.97972 |
| μ [Debye] | 7.77994 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.59649167 | Eh |
| Final Single Point Energy | -1960.64241223 | |
| CPCM Dielectric | -0.04681429 | Eh |
| Nuclear Repulsion | 4745.57501133 | Eh |
| Dispersion correction | -0.045920558 | Eh |
Report data
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