GENERAL INFO
| Title: | Pyflubumide_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347354 |
| 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 | 1.336892 |
| F2 | C21 | 1.327305 |
| F3 | C21 | 1.333987 |
| F4 | C22 | 1.330771 |
| F5 | C22 | 1.331928 |
| F6 | C22 | 1.329077 |
| O7 | C30 | 1.417180 |
| O7 | C13 | 1.387356 |
| O8 | C26 | 1.201609 |
| O9 | C28 | 1.207412 |
| N10 | C28 | 1.416286 |
| N10 | C26 | 1.415945 |
| N10 | C19 | 1.421071 |
| N11 | N12 | 1.338410 |
| N11 | C31 | 1.340692 |
| N11 | C37 | 1.439974 |
| N12 | C32 | 1.311151 |
| C13 | C14 | 1.537351 |
| C13 | C21 | 1.571731 |
| C13 | C22 | 1.553360 |
| C14 | C20 | 1.400115 |
| C14 | C15 | 1.405247 |
| C15 | C18 | 1.397025 |
| C15 | C16 | 1.517648 |
| C16 | H38 | 1.084600 |
| C16 | H39 | 1.095961 |
| C16 | C17 | 1.539811 |
| C17 | C24 | 1.523480 |
| C17 | C25 | 1.524774 |
| C17 | H40 | 1.094628 |
| C18 | C19 | 1.379739 |
| C18 | H41 | 1.082149 |
| C19 | C23 | 1.386103 |
| C20 | H42 | 1.077798 |
| C20 | C23 | 1.375516 |
| C23 | H43 | 1.080640 |
| C24 | H46 | 1.090136 |
| C24 | H44 | 1.091036 |
| C24 | H45 | 1.090678 |
| C25 | H47 | 1.091383 |
| C25 | H49 | 1.090599 |
| C25 | H48 | 1.092172 |
| C26 | C27 | 1.520607 |
| C27 | C33 | 1.531549 |
| C27 | C34 | 1.523609 |
| C27 | H50 | 1.089865 |
| C28 | C29 | 1.459226 |
| C29 | C32 | 1.419211 |
| C29 | C31 | 1.388435 |
| C30 | H53 | 1.088006 |
| C30 | H52 | 1.091568 |
| C30 | H51 | 1.091537 |
| C31 | C35 | 1.485296 |
| C32 | C36 | 1.487681 |
| C33 | H55 | 1.089748 |
| C33 | H54 | 1.089712 |
| C33 | H56 | 1.091852 |
| C34 | H57 | 1.088469 |
| C34 | H58 | 1.090238 |
| C34 | H59 | 1.089844 |
| C35 | H61 | 1.091687 |
| C35 | H60 | 1.091028 |
| C35 | H62 | 1.086213 |
| C36 | H65 | 1.090538 |
| C36 | H64 | 1.087951 |
| C36 | H63 | 1.088875 |
| C37 | H67 | 1.089545 |
| C37 | H68 | 1.084983 |
| C37 | H66 | 1.090334 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58200657 | Eh |
| Nuclear Repulsion | 4783.06571348 | Eh |
| Electronic Energy | -6743.64772005 | Eh |
| One Electron Energy | -12211.07974639 | Eh |
| Two Electron Energy | 5467.43202633 | Eh |
| Potential Energy | -3913.43915254 | Eh |
| Kinetic Energy | 1952.85714597 | Eh |
| Virial Ratio | 2.00395567 | |
| Dispersion correction | -0.048169718 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 61.26390 | -60.72216 | 0.54174 |
| y | 21.56963 | -20.99008 | 0.57955 |
| z | 11.45800 | -12.29423 | -0.83624 |
| μ [Debye] | 2.92985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58200657 | Eh |
| Final Single Point Energy | -1960.63017629 | |
| Nuclear Repulsion | 4783.06571348 | Eh |
| Dispersion correction | -0.048169718 | Eh |
Report data
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