GENERAL INFO
| Title: | /hia frq_Hbnc6f53_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4539 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C36HBF30N3 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | N3 | 1.591705 |
| B1 | N2 | 1.571974 |
| B1 | N4 | 1.563306 |
| B1 | H71 | 1.203979 |
| N2 | C29 | 1.419724 |
| N2 | C35 | 1.404739 |
| N3 | C17 | 1.400735 |
| N3 | C23 | 1.400597 |
| N4 | C11 | 1.408899 |
| N4 | C5 | 1.408736 |
| C5 | C7 | 1.407883 |
| C5 | C6 | 1.405632 |
| C6 | C8 | 1.393388 |
| C6 | F65 | 1.345166 |
| C7 | C9 | 1.392245 |
| C7 | F61 | 1.350100 |
| C8 | C10 | 1.393832 |
| C8 | F64 | 1.348357 |
| C9 | C10 | 1.393338 |
| C9 | F62 | 1.347963 |
| C10 | F63 | 1.346005 |
| C11 | C13 | 1.409441 |
| C11 | C12 | 1.402952 |
| C12 | C14 | 1.394434 |
| C12 | F60 | 1.340714 |
| C13 | C15 | 1.390975 |
| C13 | F56 | 1.349873 |
| C14 | C16 | 1.392417 |
| C14 | F59 | 1.347946 |
| C15 | C16 | 1.394240 |
| C15 | F57 | 1.347598 |
| C16 | F58 | 1.345185 |
| C17 | C18 | 1.410094 |
| C17 | C19 | 1.406885 |
| C18 | C20 | 1.391053 |
| C18 | F46 | 1.350693 |
| C19 | C21 | 1.393447 |
| C19 | F50 | 1.343030 |
| C20 | C22 | 1.393588 |
| C20 | F47 | 1.347830 |
| C21 | C22 | 1.393005 |
| C21 | F49 | 1.348173 |
| C22 | F48 | 1.345964 |
| C23 | C25 | 1.413137 |
| C23 | C24 | 1.412097 |
| C24 | C26 | 1.394517 |
| C24 | F66 | 1.348399 |
| C25 | C27 | 1.391103 |
| C25 | F70 | 1.350201 |
| C26 | C28 | 1.390990 |
| C26 | F67 | 1.349008 |
| C27 | C28 | 1.393133 |
| C27 | F69 | 1.348539 |
| C28 | F68 | 1.346630 |
| C29 | C31 | 1.405020 |
| C29 | C30 | 1.403112 |
| C30 | C32 | 1.394421 |
| C30 | F51 | 1.342569 |
| C31 | C33 | 1.392493 |
| C31 | F55 | 1.345727 |
| C32 | C34 | 1.392616 |
| C32 | F52 | 1.347500 |
| C33 | C34 | 1.394215 |
| C33 | F54 | 1.346955 |
| C34 | F53 | 1.343779 |
| C35 | C37 | 1.414409 |
| C35 | C36 | 1.411110 |
| C36 | C38 | 1.394811 |
| C36 | F41 | 1.347977 |
| C37 | C39 | 1.390802 |
| C37 | F45 | 1.350905 |
| C38 | C40 | 1.390843 |
| C38 | F42 | 1.348037 |
| C39 | C40 | 1.392634 |
| C39 | F44 | 1.348010 |
| C40 | F43 | 1.346477 |
Solvation input
| CPCM Dielectric | -0.04464515Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| N | 1.8600 |
| C | 2.0400 |
| F | 1.7640 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4558.67746448 | Eh |
| Nuclear Repulsion | 13754.16977244 | Eh |
| Electronic Energy | -18312.84723692 | Eh |
| One Electron Energy | -33791.03465409 | Eh |
| Two Electron Energy | 15478.18741717 | Eh |
| Potential Energy | -9101.27144412 | Eh |
| Kinetic Energy | 4542.59397964 | Eh |
| Virial Ratio | 2.00354059 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.80619 | 1.04226 | 0.23607 |
| y | 1.70029 | -2.16927 | -0.46898 |
| z | -0.57906 | 0.25758 | -0.32148 |
| μ [Debye] | 1.56485 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4558.67746448 | Eh |
| CPCM Dielectric | -0.04464515 | Eh |
| Nuclear Repulsion | 13754.16977244 | Eh |
| Zero point vibrational energy | 0.31944508 | Eh |
Report data
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