GENERAL INFO
| Title: | Pyflubumide_CONF446_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347206 |
| 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 | 1.328932 |
| F2 | C21 | 1.331143 |
| F3 | C21 | 1.333076 |
| F4 | C22 | 1.333292 |
| F5 | C22 | 1.330043 |
| F6 | C22 | 1.335489 |
| O7 | C30 | 1.424935 |
| O7 | C13 | 1.389147 |
| O8 | C26 | 1.210640 |
| O9 | C28 | 1.213450 |
| N10 | C28 | 1.412210 |
| N10 | C19 | 1.417597 |
| N10 | C26 | 1.402011 |
| N11 | C37 | 1.443532 |
| N11 | N12 | 1.340561 |
| N11 | C31 | 1.337064 |
| N12 | C32 | 1.315115 |
| C13 | C14 | 1.539513 |
| C13 | C21 | 1.552615 |
| C13 | C22 | 1.569855 |
| C14 | C15 | 1.412466 |
| C14 | C20 | 1.399412 |
| C15 | C18 | 1.395996 |
| C15 | C16 | 1.518201 |
| C16 | H38 | 1.083783 |
| C16 | C17 | 1.537327 |
| C16 | H39 | 1.094855 |
| C17 | C25 | 1.523971 |
| C17 | H40 | 1.093887 |
| C17 | C24 | 1.521977 |
| C18 | C19 | 1.381427 |
| C18 | H41 | 1.081926 |
| C19 | C23 | 1.384110 |
| C20 | H42 | 1.077586 |
| C20 | C23 | 1.378687 |
| C23 | H43 | 1.082294 |
| C24 | H46 | 1.091196 |
| C24 | H44 | 1.091601 |
| C24 | H45 | 1.091558 |
| C25 | H49 | 1.091207 |
| C25 | H47 | 1.091458 |
| C25 | H48 | 1.092551 |
| C26 | C27 | 1.512341 |
| C27 | C33 | 1.531908 |
| C27 | H50 | 1.089037 |
| C27 | C34 | 1.522466 |
| C28 | C29 | 1.455652 |
| C29 | C31 | 1.390349 |
| C29 | C32 | 1.416247 |
| C30 | H51 | 1.091211 |
| C30 | H52 | 1.090097 |
| C30 | H53 | 1.087270 |
| C31 | C35 | 1.482776 |
| C32 | C36 | 1.487843 |
| C33 | H56 | 1.090725 |
| C33 | H54 | 1.090101 |
| C33 | H55 | 1.089886 |
| C34 | H58 | 1.090553 |
| C34 | H59 | 1.089702 |
| C34 | H57 | 1.089898 |
| C35 | H62 | 1.091412 |
| C35 | H60 | 1.086746 |
| C35 | H61 | 1.090398 |
| C36 | H65 | 1.090447 |
| C36 | H63 | 1.089008 |
| C36 | H64 | 1.088676 |
| C37 | H67 | 1.089549 |
| C37 | H68 | 1.085408 |
| C37 | H66 | 1.087262 |
Solvation input
| CPCM Dielectric | -0.05436540Eh |
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 | -1960.59397172 | Eh |
| Nuclear Repulsion | 4777.27819024 | Eh |
| Electronic Energy | -6737.87216196 | Eh |
| One Electron Energy | -12198.65575542 | Eh |
| Two Electron Energy | 5460.78359346 | Eh |
| Potential Energy | -3913.40458858 | Eh |
| Kinetic Energy | 1952.81061686 | Eh |
| Virial Ratio | 2.00398572 | |
| Dispersion correction | -0.047952590 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.56160 | -51.08633 | -1.52473 |
| y | 30.08139 | -27.78810 | 2.29329 |
| z | 17.40147 | -16.44545 | 0.95602 |
| μ [Debye] | 7.40965 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.59397172 | Eh |
| Final Single Point Energy | -1960.64192431 | |
| CPCM Dielectric | -0.0543654 | Eh |
| Nuclear Repulsion | 4777.27819024 | Eh |
| Dispersion correction | -0.047952590 | Eh |
Report data
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