GENERAL INFO
| Title: | Pyflubumide_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347317 |
| 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 | 1.334638 |
| F2 | C21 | 1.330855 |
| F3 | C21 | 1.334374 |
| F4 | C22 | 1.330952 |
| F5 | C22 | 1.329917 |
| F6 | C22 | 1.333572 |
| O7 | C30 | 1.423340 |
| O7 | C13 | 1.387823 |
| O8 | C26 | 1.207010 |
| O9 | C28 | 1.213359 |
| N10 | C28 | 1.405891 |
| N10 | C19 | 1.423328 |
| N10 | C26 | 1.413713 |
| N11 | C31 | 1.338945 |
| N11 | C37 | 1.442755 |
| N11 | N12 | 1.339852 |
| N12 | C32 | 1.312951 |
| C13 | C14 | 1.537556 |
| C13 | C21 | 1.571548 |
| C13 | C22 | 1.549122 |
| C14 | C20 | 1.399052 |
| C14 | C15 | 1.408665 |
| C15 | C16 | 1.516437 |
| C15 | C18 | 1.395903 |
| C16 | H39 | 1.095374 |
| C16 | H38 | 1.084525 |
| C16 | C17 | 1.539155 |
| C17 | H40 | 1.094039 |
| C17 | C24 | 1.523105 |
| C17 | C25 | 1.524196 |
| C18 | H41 | 1.081848 |
| C18 | C19 | 1.380833 |
| C19 | C23 | 1.385185 |
| C20 | C23 | 1.378334 |
| C20 | H42 | 1.078750 |
| C23 | H43 | 1.081911 |
| C24 | H45 | 1.091593 |
| C24 | H46 | 1.091432 |
| C24 | H44 | 1.091519 |
| C25 | H47 | 1.092894 |
| C25 | H48 | 1.091532 |
| C25 | H49 | 1.092100 |
| C26 | C27 | 1.517459 |
| C27 | H50 | 1.089679 |
| C27 | C34 | 1.522191 |
| C27 | C33 | 1.531729 |
| C28 | C29 | 1.457461 |
| C29 | C31 | 1.389640 |
| C29 | C32 | 1.416998 |
| C30 | H51 | 1.091734 |
| C30 | H52 | 1.087894 |
| C30 | H53 | 1.091184 |
| C31 | C35 | 1.482572 |
| C32 | C36 | 1.487197 |
| C33 | H55 | 1.091637 |
| C33 | H54 | 1.089888 |
| C33 | H56 | 1.090215 |
| C34 | H57 | 1.089797 |
| C34 | H58 | 1.090407 |
| C34 | H59 | 1.090868 |
| C35 | H61 | 1.091566 |
| C35 | H60 | 1.086409 |
| C35 | H62 | 1.091715 |
| C36 | H64 | 1.090675 |
| C36 | H65 | 1.090473 |
| C36 | H63 | 1.089022 |
| C37 | H66 | 1.089503 |
| C37 | H68 | 1.085633 |
| C37 | H67 | 1.089419 |
Solvation input
| CPCM Dielectric | -0.03988969Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.60726743 | Eh |
| Nuclear Repulsion | 4763.58449267 | Eh |
| Electronic Energy | -6724.19176009 | Eh |
| One Electron Energy | -12171.93848638 | Eh |
| Two Electron Energy | 5447.74672629 | Eh |
| Potential Energy | -3913.39282361 | Eh |
| Kinetic Energy | 1952.78555619 | Eh |
| Virial Ratio | 2.00400541 | |
| Dispersion correction | -0.045919650 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.88764 | -49.84097 | 0.04668 |
| y | -47.45447 | 45.03656 | -2.41791 |
| z | -2.25407 | -0.59612 | -2.85019 |
| μ [Debye] | 9.50104 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.60726743 | Eh |
| Final Single Point Energy | -1960.65318708 | |
| CPCM Dielectric | -0.03988969 | Eh |
| Nuclear Repulsion | 4763.58449267 | Eh |
| Dispersion correction | -0.045919650 | Eh |
Report data
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