GENERAL INFO
| Title: | Pyflubumide_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347332 |
| 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 | 1.329673 |
| F2 | C21 | 1.330639 |
| F3 | C21 | 1.330590 |
| F4 | C22 | 1.334639 |
| F5 | C22 | 1.328352 |
| F6 | C22 | 1.335249 |
| O7 | C30 | 1.417262 |
| O7 | C13 | 1.388432 |
| O8 | C26 | 1.201289 |
| O9 | C28 | 1.210221 |
| N10 | C28 | 1.411716 |
| N10 | C19 | 1.417909 |
| N10 | C26 | 1.412533 |
| N11 | C37 | 1.439214 |
| N11 | N12 | 1.337260 |
| N11 | C31 | 1.339120 |
| N12 | C32 | 1.312470 |
| C13 | C22 | 1.571361 |
| C13 | C14 | 1.538142 |
| C13 | C21 | 1.555254 |
| C14 | C15 | 1.407897 |
| C14 | C20 | 1.399948 |
| C15 | C18 | 1.396115 |
| C15 | C16 | 1.519086 |
| C16 | H39 | 1.084159 |
| C16 | H38 | 1.096314 |
| C16 | C17 | 1.537283 |
| C17 | C24 | 1.525454 |
| C17 | H40 | 1.095082 |
| C17 | C25 | 1.522678 |
| C18 | H41 | 1.081303 |
| C18 | C19 | 1.380430 |
| C19 | C23 | 1.386034 |
| C20 | H42 | 1.077622 |
| C20 | C23 | 1.376896 |
| C23 | H43 | 1.080971 |
| C24 | H46 | 1.090993 |
| C24 | H44 | 1.091305 |
| C24 | H45 | 1.092119 |
| C25 | H47 | 1.090058 |
| C25 | H48 | 1.091658 |
| C25 | H49 | 1.090099 |
| C26 | C27 | 1.519178 |
| C27 | C34 | 1.531172 |
| C27 | H50 | 1.089446 |
| C27 | C33 | 1.524716 |
| C28 | C29 | 1.458835 |
| C29 | C31 | 1.388383 |
| C29 | C32 | 1.420575 |
| C30 | H53 | 1.092031 |
| C30 | H51 | 1.088176 |
| C30 | H52 | 1.091693 |
| C31 | C35 | 1.485008 |
| C32 | C36 | 1.488514 |
| C33 | H54 | 1.089708 |
| C33 | H56 | 1.088687 |
| C33 | H55 | 1.090335 |
| C34 | H59 | 1.090277 |
| C34 | H58 | 1.091790 |
| C34 | H57 | 1.089150 |
| C35 | H61 | 1.091759 |
| C35 | H60 | 1.085189 |
| C35 | H62 | 1.091972 |
| C36 | H63 | 1.088075 |
| C36 | H64 | 1.090035 |
| C36 | H65 | 1.089621 |
| C37 | H67 | 1.085005 |
| C37 | H66 | 1.090290 |
| C37 | H68 | 1.089721 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58330196 | Eh |
| Nuclear Repulsion | 4757.15516518 | Eh |
| Electronic Energy | -6717.73846715 | Eh |
| One Electron Energy | -12159.35565434 | Eh |
| Two Electron Energy | 5441.61718719 | Eh |
| Potential Energy | -3913.42324389 | Eh |
| Kinetic Energy | 1952.83994192 | Eh |
| Virial Ratio | 2.00396518 | |
| Dispersion correction | -0.047374552 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 60.85069 | -60.02504 | 0.82565 |
| y | 20.63390 | -19.19284 | 1.44106 |
| z | -27.68642 | 26.94497 | -0.74145 |
| μ [Debye] | 4.62307 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58330196 | Eh |
| Final Single Point Energy | -1960.63067652 | |
| Nuclear Repulsion | 4757.15516518 | Eh |
| Dispersion correction | -0.047374552 | Eh |
Report data
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