GENERAL INFO
| Title: | Pyflubumide_CONF32_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347334 |
| 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 | 1.330482 |
| F2 | C21 | 1.330725 |
| F3 | C21 | 1.329511 |
| F4 | C22 | 1.334985 |
| F5 | C22 | 1.328331 |
| F6 | C22 | 1.335471 |
| O7 | C13 | 1.387938 |
| O7 | C30 | 1.416464 |
| O8 | C26 | 1.201684 |
| O9 | C28 | 1.209888 |
| N10 | C28 | 1.406242 |
| N10 | C19 | 1.421163 |
| N10 | C26 | 1.415926 |
| N11 | N12 | 1.336665 |
| N11 | C31 | 1.340794 |
| N11 | C37 | 1.439608 |
| N12 | C32 | 1.312474 |
| C13 | C22 | 1.572457 |
| C13 | C14 | 1.537466 |
| C13 | C21 | 1.552633 |
| C14 | C15 | 1.409424 |
| C14 | C20 | 1.397145 |
| C15 | C18 | 1.394215 |
| C15 | C16 | 1.517739 |
| C16 | H38 | 1.096477 |
| C16 | H39 | 1.084482 |
| C16 | C17 | 1.538995 |
| C17 | C25 | 1.523659 |
| C17 | H40 | 1.094880 |
| C17 | C24 | 1.525493 |
| C18 | H41 | 1.081587 |
| C18 | C19 | 1.380163 |
| C19 | C23 | 1.383229 |
| C20 | H42 | 1.077950 |
| C20 | C23 | 1.377738 |
| C23 | H43 | 1.081537 |
| C24 | H44 | 1.092155 |
| C24 | H45 | 1.090542 |
| C24 | H46 | 1.091737 |
| C25 | H47 | 1.089812 |
| C25 | H49 | 1.090865 |
| C25 | H48 | 1.091084 |
| C26 | C27 | 1.517749 |
| C27 | C34 | 1.531560 |
| C27 | C33 | 1.524964 |
| C27 | H50 | 1.089001 |
| C28 | C29 | 1.462528 |
| C29 | C32 | 1.418901 |
| C29 | C31 | 1.386072 |
| C30 | H51 | 1.091920 |
| C30 | H52 | 1.088149 |
| C30 | H53 | 1.091764 |
| C31 | C35 | 1.485537 |
| C32 | C36 | 1.489133 |
| C33 | H56 | 1.090344 |
| C33 | H54 | 1.088640 |
| C33 | H55 | 1.089853 |
| C34 | H57 | 1.090417 |
| C34 | H58 | 1.089147 |
| C34 | H59 | 1.091827 |
| C35 | H62 | 1.091643 |
| C35 | H60 | 1.091849 |
| C35 | H61 | 1.085539 |
| C36 | H64 | 1.090525 |
| C36 | H65 | 1.089238 |
| C36 | H63 | 1.088304 |
| C37 | H66 | 1.085148 |
| C37 | H68 | 1.090529 |
| C37 | H67 | 1.089600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58246030 | Eh |
| Nuclear Repulsion | 4721.83715495 | Eh |
| Electronic Energy | -6682.41961525 | Eh |
| One Electron Energy | -12088.99698497 | Eh |
| Two Electron Energy | 5406.57736972 | Eh |
| Potential Energy | -3913.43051368 | Eh |
| Kinetic Energy | 1952.84805338 | Eh |
| Virial Ratio | 2.00396058 | |
| Dispersion correction | -0.044420016 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 60.17948 | -59.23304 | 0.94644 |
| y | -0.44641 | 2.01476 | 1.56835 |
| z | 30.54598 | -31.06952 | -0.52354 |
| μ [Debye] | 4.84247 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.5824603 | Eh |
| Final Single Point Energy | -1960.62688031 | |
| Nuclear Repulsion | 4721.83715495 | Eh |
| Dispersion correction | -0.044420016 | Eh |
Report data
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