GENERAL INFO
| Title: | /adducts frq_optTS_alcl3_mo_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4651 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44AlCl4MoN2P4 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | Cl3 | 2.591514 |
| Mo1 | P6 | 2.489454 |
| Mo1 | P5 | 2.489072 |
| Mo1 | P4 | 2.483040 |
| Mo1 | P7 | 2.479304 |
| Mo1 | N8 | 1.808554 |
| H2 | C15 | 1.098862 |
| P4 | C15 | 1.852893 |
| P4 | C16 | 1.848883 |
| P4 | C14 | 1.834505 |
| P5 | C22 | 1.849658 |
| P5 | C24 | 1.842137 |
| P5 | C23 | 1.839933 |
| P6 | C30 | 1.849173 |
| P6 | C32 | 1.848241 |
| P6 | C31 | 1.834571 |
| P7 | C39 | 1.852132 |
| P7 | C40 | 1.846684 |
| P7 | C38 | 1.839868 |
| N8 | N9 | 1.219633 |
| N9 | Al85 | 1.801093 |
| H10 | C15 | 1.096212 |
| H11 | C15 | 1.097843 |
| H12 | C17 | 1.089809 |
| H13 | C18 | 1.091747 |
| C14 | H84 | 1.098530 |
| C14 | H82 | 1.097924 |
| C14 | H83 | 1.095504 |
| C16 | C21 | 1.404737 |
| C16 | C17 | 1.402992 |
| C17 | C18 | 1.398418 |
| C18 | C19 | 1.397277 |
| C19 | C20 | 1.399029 |
| C19 | H46 | 1.091356 |
| C20 | C21 | 1.395771 |
| C20 | H47 | 1.091820 |
| C21 | H48 | 1.092685 |
| C22 | H49 | 1.099035 |
| C22 | H50 | 1.097868 |
| C22 | H51 | 1.094504 |
| C23 | H53 | 1.099015 |
| C23 | H54 | 1.097237 |
| C23 | H52 | 1.096270 |
| C24 | C29 | 1.406684 |
| C24 | C25 | 1.402253 |
| C25 | C26 | 1.399009 |
| C25 | H55 | 1.090734 |
| C26 | C27 | 1.397002 |
| C26 | H56 | 1.091734 |
| C27 | C28 | 1.399566 |
| C27 | H57 | 1.091271 |
| C28 | C29 | 1.394487 |
| C28 | H58 | 1.091574 |
| C29 | H59 | 1.089589 |
| C30 | H60 | 1.099021 |
| C30 | H62 | 1.097413 |
| C30 | H61 | 1.095252 |
| C31 | H63 | 1.098167 |
| C31 | H64 | 1.096862 |
| C31 | H65 | 1.095324 |
| C32 | C33 | 1.404428 |
| C32 | C37 | 1.400637 |
| C33 | C34 | 1.395094 |
| C33 | H66 | 1.092745 |
| C34 | C35 | 1.398777 |
| C34 | H67 | 1.091971 |
| C35 | C36 | 1.396303 |
| C35 | H68 | 1.091504 |
| C36 | C37 | 1.397491 |
| C36 | H69 | 1.091614 |
| C37 | H70 | 1.089299 |
| C38 | H72 | 1.098665 |
| C38 | H73 | 1.096587 |
| C38 | H71 | 1.096168 |
| C39 | H76 | 1.098911 |
| C39 | H75 | 1.098303 |
| C39 | H74 | 1.096243 |
| C40 | C45 | 1.404892 |
| C40 | C41 | 1.400510 |
| C41 | C42 | 1.397401 |
| C41 | H77 | 1.089489 |
| C42 | C43 | 1.396479 |
| C42 | H78 | 1.091634 |
| C43 | C44 | 1.398645 |
| C43 | H79 | 1.091467 |
| C44 | C45 | 1.395328 |
| C44 | H80 | 1.091840 |
| C45 | H81 | 1.091958 |
| Al85 | Cl86 | 2.188240 |
| Al85 | Cl88 | 2.183984 |
| Al85 | Cl87 | 2.178366 |
Solvation input
| CPCM Dielectric | -0.07849281Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Mo | 2.4000 |
| H | 1.3200 |
| Cl | 2.1000 |
| P | 2.1600 |
| N | 1.8600 |
| C | 2.0400 |
| Al | 2.2080 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4873.92411242 | Eh |
| Nuclear Repulsion | 8750.02377171 | Eh |
| Electronic Energy | -13623.94788412 | Eh |
| One Electron Energy | -24220.33331371 | Eh |
| Two Electron Energy | 10596.38542959 | Eh |
| Potential Energy | -9689.56513489 | Eh |
| Kinetic Energy | 4815.64102247 | Eh |
| Virial Ratio | 2.01210287 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.95252 | 16.87238 | -3.08015 |
| y | -10.69909 | 15.31073 | 4.61165 |
| z | 20.36919 | -19.85129 | 0.51790 |
| μ [Debye] | 14.15733 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4873.92411242 | Eh |
| CPCM Dielectric | -0.07849281 | Eh |
| Nuclear Repulsion | 8750.02377171 | Eh |
| Zero point vibrational energy | 0.6696772 | Eh |
Report data
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