GENERAL INFO
| Title: | Pyflubumide_CONF51_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347331 |
| 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 | 1.335359 |
| F2 | C21 | 1.327803 |
| F3 | C21 | 1.335714 |
| F4 | C22 | 1.329996 |
| F5 | C22 | 1.332202 |
| F6 | C22 | 1.329608 |
| O7 | C13 | 1.387988 |
| O7 | C30 | 1.416296 |
| O8 | C26 | 1.201514 |
| O9 | C28 | 1.209197 |
| N10 | C28 | 1.409596 |
| N10 | C19 | 1.421478 |
| N10 | C26 | 1.418516 |
| N11 | C31 | 1.340582 |
| N11 | C37 | 1.439810 |
| N11 | N12 | 1.338303 |
| N12 | C32 | 1.310952 |
| C13 | C22 | 1.555532 |
| C13 | C14 | 1.539063 |
| C13 | C21 | 1.571802 |
| C14 | C20 | 1.397051 |
| C14 | C15 | 1.413200 |
| C15 | C16 | 1.519191 |
| C15 | C18 | 1.393103 |
| C16 | C17 | 1.538274 |
| C16 | H39 | 1.083866 |
| C16 | H38 | 1.095165 |
| C17 | H40 | 1.094966 |
| C17 | C24 | 1.525537 |
| C17 | C25 | 1.523763 |
| C18 | H41 | 1.081493 |
| C18 | C19 | 1.381489 |
| C19 | C23 | 1.382291 |
| C20 | C23 | 1.379666 |
| C20 | H42 | 1.077034 |
| C23 | H43 | 1.081308 |
| C24 | H46 | 1.091345 |
| C24 | H44 | 1.092359 |
| C24 | H45 | 1.090558 |
| C25 | H49 | 1.091738 |
| C25 | H47 | 1.090719 |
| C25 | H48 | 1.090457 |
| C26 | C27 | 1.518042 |
| C27 | C33 | 1.525505 |
| C27 | H50 | 1.088945 |
| C27 | C34 | 1.531791 |
| C28 | C29 | 1.458167 |
| C29 | C31 | 1.386963 |
| C29 | C32 | 1.418976 |
| C30 | H53 | 1.088354 |
| C30 | H51 | 1.091592 |
| C30 | H52 | 1.091548 |
| C31 | C35 | 1.485259 |
| C32 | C36 | 1.487864 |
| C33 | H56 | 1.088128 |
| C33 | H55 | 1.090296 |
| C33 | H54 | 1.089890 |
| C34 | H57 | 1.091885 |
| C34 | H58 | 1.090216 |
| C34 | H59 | 1.089056 |
| C35 | H61 | 1.091784 |
| C35 | H62 | 1.091073 |
| C35 | H60 | 1.086465 |
| C36 | H65 | 1.087901 |
| C36 | H63 | 1.088840 |
| C36 | H64 | 1.090287 |
| C37 | H66 | 1.085066 |
| C37 | H68 | 1.090588 |
| C37 | H67 | 1.089347 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58252278 | Eh |
| Nuclear Repulsion | 4724.28320949 | Eh |
| Electronic Energy | -6684.86573226 | Eh |
| One Electron Energy | -12093.34549452 | Eh |
| Two Electron Energy | 5408.47976225 | Eh |
| Potential Energy | -3913.43126720 | Eh |
| Kinetic Energy | 1952.84874442 | Eh |
| Virial Ratio | 2.00396025 | |
| Dispersion correction | -0.044757953 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.78338 | -55.59629 | 0.18709 |
| y | 3.00239 | -1.68208 | 1.32032 |
| z | 40.28891 | -39.46225 | 0.82665 |
| μ [Debye] | 3.98794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58252278 | Eh |
| Final Single Point Energy | -1960.62728073 | |
| Nuclear Repulsion | 4724.28320949 | Eh |
| Dispersion correction | -0.044757953 | Eh |
Report data
This HTML file
