GENERAL INFO
| Title: | /fia frq_bnc6f53 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4581 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C36BF30N3 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | N4 | 1.469199 |
| B1 | N3 | 1.451546 |
| B1 | N2 | 1.451477 |
| N2 | C29 | 1.426593 |
| N2 | C35 | 1.425277 |
| N3 | C23 | 1.426597 |
| N3 | C17 | 1.425200 |
| N4 | C5 | 1.419049 |
| N4 | C11 | 1.418935 |
| C5 | C7 | 1.403488 |
| C5 | C6 | 1.402098 |
| C6 | C8 | 1.394083 |
| C6 | F65 | 1.340609 |
| C7 | C9 | 1.391640 |
| C7 | F61 | 1.343957 |
| C8 | C10 | 1.394997 |
| C8 | F64 | 1.341454 |
| C9 | C10 | 1.396655 |
| C9 | F62 | 1.341818 |
| C10 | F63 | 1.339056 |
| C11 | C13 | 1.403433 |
| C11 | C12 | 1.402199 |
| C12 | C14 | 1.394013 |
| C12 | F60 | 1.340644 |
| C13 | C15 | 1.391759 |
| C13 | F56 | 1.344087 |
| C14 | C16 | 1.394975 |
| C14 | F59 | 1.341442 |
| C15 | C16 | 1.396726 |
| C15 | F57 | 1.341786 |
| C16 | F58 | 1.338938 |
| C17 | C19 | 1.402974 |
| C17 | C18 | 1.401991 |
| C18 | C20 | 1.392631 |
| C18 | F46 | 1.343392 |
| C19 | C21 | 1.394021 |
| C19 | F50 | 1.339906 |
| C20 | C22 | 1.395309 |
| C20 | F47 | 1.341474 |
| C21 | C22 | 1.394474 |
| C21 | F49 | 1.341359 |
| C22 | F48 | 1.338757 |
| C23 | C24 | 1.401763 |
| C23 | C25 | 1.401500 |
| C24 | C26 | 1.393286 |
| C24 | F66 | 1.340789 |
| C25 | C27 | 1.393743 |
| C25 | F70 | 1.341012 |
| C26 | C28 | 1.395211 |
| C26 | F67 | 1.341774 |
| C27 | C28 | 1.395374 |
| C27 | F69 | 1.340990 |
| C28 | F68 | 1.338036 |
| C29 | C31 | 1.401673 |
| C29 | C30 | 1.401534 |
| C30 | C32 | 1.393242 |
| C30 | F51 | 1.340860 |
| C31 | C33 | 1.393552 |
| C31 | F55 | 1.341026 |
| C32 | C34 | 1.395282 |
| C32 | F52 | 1.341827 |
| C33 | C34 | 1.395343 |
| C33 | F54 | 1.340926 |
| C34 | F53 | 1.338065 |
| C35 | C36 | 1.402989 |
| C35 | C37 | 1.402232 |
| C36 | C38 | 1.394047 |
| C36 | F41 | 1.340210 |
| C37 | C39 | 1.392579 |
| C37 | F45 | 1.343604 |
| C38 | C40 | 1.394433 |
| C38 | F42 | 1.341351 |
| C39 | C40 | 1.395171 |
| C39 | F44 | 1.341433 |
| C40 | F43 | 1.338857 |
Solvation input
| CPCM Dielectric | -0.01402878Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4557.96623327 | Eh |
| Nuclear Repulsion | 13799.52315026 | Eh |
| Electronic Energy | -18357.48938353 | Eh |
| One Electron Energy | -33825.33424742 | Eh |
| Two Electron Energy | 15467.84486389 | Eh |
| Potential Energy | -9099.85417756 | Eh |
| Kinetic Energy | 4541.88794429 | Eh |
| Virial Ratio | 2.00354000 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.06358 | 0.01426 | 0.07784 |
| y | 0.08730 | -0.00135 | 0.08595 |
| z | 0.09242 | -0.02722 | 0.06520 |
| μ [Debye] | 0.33814 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4557.96623327 | Eh |
| CPCM Dielectric | -0.01402878 | Eh |
| Nuclear Repulsion | 13799.52315026 | Eh |
| Zero point vibrational energy | 0.31288483 | Eh |
Report data
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