GENERAL INFO
| Title: | /electrochem frq_opt_re_-1_2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4608 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44ClN2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.545436 |
| Re1 | P4 | 2.433700 |
| Re1 | P7 | 2.431036 |
| Re1 | P6 | 2.427323 |
| Re1 | P5 | 2.422369 |
| Re1 | N8 | 1.885006 |
| H2 | C15 | 1.098526 |
| P4 | C15 | 1.850274 |
| P4 | C14 | 1.839571 |
| P4 | C16 | 1.837672 |
| P5 | C22 | 1.849056 |
| P5 | C23 | 1.836829 |
| P5 | C24 | 1.829313 |
| P6 | C30 | 1.850274 |
| P6 | C32 | 1.834594 |
| P6 | C31 | 1.833438 |
| P7 | C39 | 1.857201 |
| P7 | C38 | 1.837687 |
| P7 | C40 | 1.826683 |
| N8 | N9 | 1.157871 |
| H10 | C15 | 1.095199 |
| H11 | C15 | 1.097323 |
| H12 | C17 | 1.090172 |
| H13 | C18 | 1.092342 |
| C14 | H84 | 1.098404 |
| C14 | H82 | 1.097839 |
| C14 | H83 | 1.095754 |
| C16 | C17 | 1.413284 |
| C16 | C21 | 1.412595 |
| C17 | C18 | 1.395788 |
| C18 | C19 | 1.401232 |
| C19 | C20 | 1.406560 |
| C19 | H46 | 1.090994 |
| C20 | C21 | 1.392533 |
| C20 | H47 | 1.092115 |
| C21 | H48 | 1.091365 |
| C22 | H49 | 1.098826 |
| C22 | H50 | 1.097883 |
| C22 | H51 | 1.095255 |
| C23 | H53 | 1.098731 |
| C23 | H52 | 1.097288 |
| C23 | H54 | 1.096705 |
| C24 | C29 | 1.416689 |
| C24 | C25 | 1.413061 |
| C25 | C26 | 1.394492 |
| C25 | H55 | 1.090703 |
| C26 | C27 | 1.404795 |
| C26 | H56 | 1.092338 |
| C27 | C28 | 1.406444 |
| C27 | H57 | 1.090870 |
| C28 | C29 | 1.391923 |
| C28 | H58 | 1.092361 |
| C29 | H59 | 1.091418 |
| C30 | H60 | 1.098870 |
| C30 | H62 | 1.097221 |
| C30 | H61 | 1.095807 |
| C31 | H63 | 1.098630 |
| C31 | H64 | 1.096877 |
| C31 | H65 | 1.096363 |
| C32 | C33 | 1.417276 |
| C32 | C37 | 1.409084 |
| C33 | C34 | 1.392251 |
| C33 | H66 | 1.091608 |
| C34 | C35 | 1.404996 |
| C34 | H67 | 1.092959 |
| C35 | C36 | 1.405117 |
| C35 | H68 | 1.091142 |
| C36 | C37 | 1.393043 |
| C36 | H69 | 1.092235 |
| C37 | H70 | 1.089483 |
| C38 | H72 | 1.098636 |
| C38 | H73 | 1.097524 |
| C38 | H71 | 1.095925 |
| C39 | H76 | 1.098936 |
| C39 | H75 | 1.098496 |
| C39 | H74 | 1.096177 |
| C40 | C45 | 1.418819 |
| C40 | C41 | 1.409970 |
| C41 | C42 | 1.392639 |
| C41 | H77 | 1.090099 |
| C42 | C43 | 1.406712 |
| C42 | H78 | 1.092278 |
| C43 | C44 | 1.405034 |
| C43 | H79 | 1.090953 |
| C44 | C45 | 1.391826 |
| C44 | H80 | 1.092840 |
| C45 | H81 | 1.090238 |
Solvation input
| CPCM Dielectric | -0.06521526Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3260.48689586 | Eh |
| Nuclear Repulsion | 6706.14339610 | Eh |
| Electronic Energy | -9966.63029196 | Eh |
| One Electron Energy | -17901.11411569 | Eh |
| Two Electron Energy | 7934.48382373 | Eh |
| Potential Energy | -6458.78746417 | Eh |
| Kinetic Energy | 3198.30056831 | Eh |
| Virial Ratio | 2.01944355 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.60467 | 47.81302 | 1.20836 |
| y | -6.76451 | 7.07199 | 0.30748 |
| z | 42.66600 | -43.56177 | -0.89577 |
| μ [Debye] | 3.90237 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3260.48689586 | Eh |
| CPCM Dielectric | -0.06521526 | Eh |
| Nuclear Repulsion | 6706.1433961 | Eh |
| Zero point vibrational energy | 0.65877796 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
Report data
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