GENERAL INFO
| Title: | Pyflubumide_CONF85_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347320 |
| 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 | 1.330217 |
| F2 | C21 | 1.329276 |
| F3 | C21 | 1.331044 |
| F4 | C22 | 1.333920 |
| F5 | C22 | 1.328232 |
| F6 | C22 | 1.335469 |
| O7 | C30 | 1.417778 |
| O7 | C13 | 1.387512 |
| O8 | C26 | 1.202249 |
| O9 | C28 | 1.207772 |
| N10 | C28 | 1.415309 |
| N10 | C19 | 1.422125 |
| N10 | C26 | 1.410925 |
| N11 | C31 | 1.340594 |
| N11 | C37 | 1.439912 |
| N11 | N12 | 1.338901 |
| N12 | C32 | 1.310997 |
| C13 | C14 | 1.538451 |
| C13 | C22 | 1.571616 |
| C13 | C21 | 1.552405 |
| C14 | C15 | 1.410531 |
| C14 | C20 | 1.397136 |
| C15 | C18 | 1.395076 |
| C15 | C16 | 1.519980 |
| C16 | H38 | 1.095807 |
| C16 | H39 | 1.084170 |
| C16 | C17 | 1.537483 |
| C17 | H40 | 1.094482 |
| C17 | C24 | 1.525461 |
| C17 | C25 | 1.524035 |
| C18 | H41 | 1.081490 |
| C18 | C19 | 1.381448 |
| C19 | C23 | 1.383692 |
| C20 | H42 | 1.077825 |
| C20 | C23 | 1.378359 |
| C23 | H43 | 1.081834 |
| C24 | H45 | 1.091016 |
| C24 | H46 | 1.092117 |
| C24 | H44 | 1.090785 |
| C25 | H47 | 1.090289 |
| C25 | H48 | 1.091217 |
| C25 | H49 | 1.090997 |
| C26 | C27 | 1.519019 |
| C27 | C33 | 1.530756 |
| C27 | H50 | 1.089452 |
| C27 | C34 | 1.525275 |
| C28 | C29 | 1.456519 |
| C29 | C31 | 1.386739 |
| C29 | C32 | 1.418022 |
| C30 | H53 | 1.091527 |
| C30 | H52 | 1.088058 |
| C30 | H51 | 1.091818 |
| C31 | C35 | 1.484831 |
| C32 | C36 | 1.487511 |
| C33 | H55 | 1.090218 |
| C33 | H54 | 1.089020 |
| C33 | H56 | 1.091919 |
| C34 | H57 | 1.089782 |
| C34 | H58 | 1.088435 |
| C34 | H59 | 1.090326 |
| C35 | H61 | 1.091125 |
| C35 | H62 | 1.090790 |
| C35 | H60 | 1.086523 |
| C36 | H63 | 1.087805 |
| C36 | H65 | 1.088855 |
| C36 | H64 | 1.090598 |
| C37 | H66 | 1.085175 |
| C37 | H68 | 1.088940 |
| C37 | H67 | 1.090847 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58247332 | Eh |
| Nuclear Repulsion | 4723.06225132 | Eh |
| Electronic Energy | -6683.64472463 | Eh |
| One Electron Energy | -12090.87121624 | Eh |
| Two Electron Energy | 5407.22649161 | Eh |
| Potential Energy | -3913.43855740 | Eh |
| Kinetic Energy | 1952.85608408 | Eh |
| Virial Ratio | 2.00395646 | |
| Dispersion correction | -0.044918948 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.58125 | -55.26130 | 0.31995 |
| y | -21.24742 | 21.14753 | -0.09989 |
| z | -39.05559 | 37.18661 | -1.86898 |
| μ [Debye] | 4.82635 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58247332 | Eh |
| Final Single Point Energy | -1960.62739226 | |
| Nuclear Repulsion | 4723.06225132 | Eh |
| Dispersion correction | -0.044918948 | Eh |
Report data
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