GENERAL INFO
| Title: | /electrochem frq_opt_bi3_re_-1_2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4623 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BClI3N2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.494418 |
| Re1 | P5 | 2.464432 |
| Re1 | P7 | 2.449175 |
| Re1 | P6 | 2.445761 |
| Re1 | P4 | 2.445291 |
| Re1 | N8 | 1.857528 |
| H2 | C15 | 1.098171 |
| P4 | C15 | 1.845719 |
| P4 | C16 | 1.836072 |
| P4 | C14 | 1.827940 |
| P5 | C22 | 1.842151 |
| P5 | C24 | 1.837562 |
| P5 | C23 | 1.833714 |
| P6 | C30 | 1.841621 |
| P6 | C32 | 1.840706 |
| P6 | C31 | 1.830003 |
| P7 | C39 | 1.847596 |
| P7 | C40 | 1.842730 |
| P7 | C38 | 1.832853 |
| N8 | N9 | 1.196022 |
| N9 | B85 | 1.355860 |
| H10 | C15 | 1.094682 |
| H11 | C15 | 1.097531 |
| H12 | C17 | 1.089398 |
| H13 | C18 | 1.091376 |
| C14 | H82 | 1.101011 |
| C14 | H84 | 1.098189 |
| C14 | H83 | 1.094846 |
| C16 | C21 | 1.404461 |
| C16 | C17 | 1.401563 |
| C17 | C18 | 1.397540 |
| C18 | C19 | 1.397321 |
| C19 | C20 | 1.399232 |
| C19 | H46 | 1.091260 |
| C20 | C21 | 1.395286 |
| C20 | H47 | 1.091518 |
| C21 | H48 | 1.092277 |
| C22 | H50 | 1.099044 |
| C22 | H49 | 1.098262 |
| C22 | H51 | 1.093000 |
| C23 | H53 | 1.098381 |
| C23 | H54 | 1.096918 |
| C23 | H52 | 1.094565 |
| C24 | C29 | 1.405681 |
| C24 | C25 | 1.401421 |
| C25 | C26 | 1.398379 |
| C25 | H55 | 1.090473 |
| C26 | C27 | 1.396696 |
| C26 | H56 | 1.091508 |
| C27 | C28 | 1.398751 |
| C27 | H57 | 1.091196 |
| C28 | C29 | 1.394543 |
| C28 | H58 | 1.090600 |
| C29 | H59 | 1.090667 |
| C30 | H60 | 1.098072 |
| C30 | H62 | 1.097222 |
| C30 | H61 | 1.093685 |
| C31 | H63 | 1.097524 |
| C31 | H64 | 1.096527 |
| C31 | H65 | 1.095491 |
| C32 | C33 | 1.403693 |
| C32 | C37 | 1.400256 |
| C33 | C34 | 1.395285 |
| C33 | H66 | 1.092194 |
| C34 | C35 | 1.398238 |
| C34 | H67 | 1.091691 |
| C35 | C36 | 1.396686 |
| C35 | H68 | 1.091334 |
| C36 | C37 | 1.396446 |
| C36 | H69 | 1.091283 |
| C37 | H70 | 1.088850 |
| C38 | H72 | 1.098020 |
| C38 | H73 | 1.095830 |
| C38 | H71 | 1.095095 |
| C39 | H75 | 1.098526 |
| C39 | H76 | 1.098205 |
| C39 | H74 | 1.094887 |
| C40 | C45 | 1.403233 |
| C40 | C41 | 1.400694 |
| C41 | C42 | 1.396607 |
| C41 | H77 | 1.089133 |
| C42 | C43 | 1.396880 |
| C42 | H78 | 1.091394 |
| C43 | C44 | 1.397746 |
| C43 | H79 | 1.091281 |
| C44 | C45 | 1.394688 |
| C44 | H80 | 1.091523 |
| C45 | H81 | 1.089454 |
| B85 | I88 | 2.194749 |
| B85 | I87 | 2.191267 |
Solvation input
| CPCM Dielectric | -0.10824876Eh |
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 |
| I | 2.3760 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4179.05721390 | Eh |
| Nuclear Repulsion | 9298.37921511 | Eh |
| Electronic Energy | -13477.43642900 | Eh |
| One Electron Energy | -24674.36506140 | Eh |
| Two Electron Energy | 11196.92863240 | Eh |
| Potential Energy | -7742.51758541 | Eh |
| Kinetic Energy | 3563.46037151 | Eh |
| Virial Ratio | 2.17275254 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -331.36775 | 323.34850 | -8.01925 |
| y | 474.88472 | -469.12717 | 5.75755 |
| z | 35.44178 | -35.77318 | -0.33141 |
| μ [Debye] | 25.10695 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4179.0572139 | Eh |
| CPCM Dielectric | -0.10824876 | Eh |
| Nuclear Repulsion | 9298.37921511 | Eh |
| Zero point vibrational energy | 0.67217585 | Eh |
| <S^2> | 0.756 | (expected value: 0.75) |
Report data
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