GENERAL INFO
| Title: | /electrochem frq_opt_uks_bh3_re_0_1 |
| Browse item: | https://iochem.udg.edu:443/browse/handle/100/4604 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H47BClN2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.506397 |
| Re1 | P6 | 2.449580 |
| Re1 | P5 | 2.449329 |
| Re1 | P4 | 2.446432 |
| Re1 | P7 | 2.439906 |
| Re1 | N8 | 1.842565 |
| H2 | C15 | 1.098145 |
| P4 | C16 | 1.845752 |
| P4 | C15 | 1.845291 |
| P4 | C14 | 1.832824 |
| P5 | C22 | 1.841523 |
| P5 | C24 | 1.841109 |
| P5 | C23 | 1.830530 |
| P6 | C32 | 1.842085 |
| P6 | C30 | 1.840578 |
| P6 | C31 | 1.829377 |
| P7 | C39 | 1.847803 |
| P7 | C40 | 1.841405 |
| P7 | C38 | 1.832247 |
| N8 | N9 | 1.172737 |
| N9 | B85 | 1.557275 |
| H10 | C15 | 1.094643 |
| H11 | C15 | 1.097504 |
| H12 | C17 | 1.089561 |
| H13 | C18 | 1.091413 |
| C14 | H84 | 1.097955 |
| C14 | H82 | 1.097425 |
| C14 | H83 | 1.095074 |
| C16 | C21 | 1.404151 |
| C16 | C17 | 1.403100 |
| C17 | C18 | 1.397786 |
| C18 | C19 | 1.397142 |
| C19 | C20 | 1.398048 |
| C19 | H46 | 1.091199 |
| C20 | C21 | 1.396081 |
| C20 | H47 | 1.091495 |
| C21 | H48 | 1.091460 |
| C22 | H49 | 1.098203 |
| C22 | H50 | 1.098164 |
| C22 | H51 | 1.093791 |
| C23 | H53 | 1.098148 |
| C23 | H54 | 1.096544 |
| C23 | H52 | 1.096230 |
| C24 | C29 | 1.406311 |
| C24 | C25 | 1.401816 |
| C25 | C26 | 1.398240 |
| C25 | H55 | 1.090280 |
| C26 | C27 | 1.396475 |
| C26 | H56 | 1.091375 |
| C27 | C28 | 1.398802 |
| C27 | H57 | 1.091085 |
| C28 | C29 | 1.395087 |
| C28 | H58 | 1.091255 |
| C29 | H59 | 1.089874 |
| C30 | H60 | 1.098207 |
| C30 | H62 | 1.096819 |
| C30 | H61 | 1.094286 |
| C31 | H63 | 1.097678 |
| C31 | H64 | 1.096486 |
| C31 | H65 | 1.094647 |
| C32 | C33 | 1.404063 |
| C32 | C37 | 1.400543 |
| C33 | C34 | 1.395212 |
| C33 | H66 | 1.091682 |
| C34 | C35 | 1.398123 |
| C34 | H67 | 1.091643 |
| C35 | C36 | 1.396362 |
| C35 | H68 | 1.091289 |
| C36 | C37 | 1.396524 |
| C36 | H69 | 1.091249 |
| C37 | H70 | 1.088616 |
| C38 | H72 | 1.098033 |
| C38 | H73 | 1.096048 |
| C38 | H71 | 1.094938 |
| C39 | H76 | 1.098171 |
| C39 | H75 | 1.097979 |
| C39 | H74 | 1.094998 |
| C40 | C45 | 1.403754 |
| C40 | C41 | 1.400341 |
| C41 | C42 | 1.396713 |
| C41 | H77 | 1.089178 |
| C42 | C43 | 1.396497 |
| C42 | H78 | 1.091293 |
| C43 | C44 | 1.397976 |
| C43 | H79 | 1.091215 |
| C44 | C45 | 1.395025 |
| C44 | H80 | 1.091449 |
| C45 | H81 | 1.090492 |
| B85 | H86 | 1.226920 |
| B85 | H88 | 1.225857 |
| B85 | H87 | 1.222834 |
Solvation input
| CPCM Dielectric | -0.02949918Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Re | 2.4000 |
| H | 1.3200 |
| Cl | 2.1000 |
| P | 2.1600 |
| N | 1.8600 |
| C | 2.0400 |
| B | 2.3040 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3287.08158459 | Eh |
| Nuclear Repulsion | 6992.07014934 | Eh |
| Electronic Energy | -10279.15173392 | Eh |
| One Electron Energy | -18468.90253359 | Eh |
| Two Electron Energy | 8189.75079966 | Eh |
| Potential Energy | -6511.76503297 | Eh |
| Kinetic Energy | 3224.68344839 | Eh |
| Virial Ratio | 2.01935016 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.96812 | 32.37302 | -1.59511 |
| y | -27.16209 | 29.38004 | 2.21795 |
| z | 40.47254 | -40.61139 | -0.13886 |
| μ [Debye] | 6.95308 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3287.08158459 | Eh |
| Final Single Point Energy | -3287.35505907 | |
| CPCM Dielectric | -0.02949918 | Eh |
| Nuclear Repulsion | 6992.07014934 | Eh |
| Zero point vibrational energy | 0.69647755 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -3286.60715579 | Eh |
| Final Gibbs free energy | -3286.73233357 | Eh |
Report data
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