GENERAL INFO
| Title: | /adducts frq_opt_alcl3_w_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4675 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44AlCl4N2P4W |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| W1 | Cl3 | 2.577332 |
| W1 | P6 | 2.495106 |
| W1 | P5 | 2.491533 |
| W1 | P4 | 2.489085 |
| W1 | P7 | 2.484678 |
| W1 | N8 | 1.825297 |
| H2 | C15 | 1.098805 |
| P4 | C15 | 1.852153 |
| P4 | C16 | 1.849140 |
| P4 | C14 | 1.833310 |
| P5 | C22 | 1.848825 |
| P5 | C24 | 1.841394 |
| P5 | C23 | 1.839974 |
| P6 | C30 | 1.848704 |
| P6 | C32 | 1.848548 |
| P6 | C31 | 1.833617 |
| P7 | C39 | 1.850961 |
| P7 | C40 | 1.846327 |
| P7 | C38 | 1.839559 |
| N8 | N9 | 1.228955 |
| N9 | Al85 | 1.797010 |
| H10 | C15 | 1.096229 |
| H11 | C15 | 1.097882 |
| H12 | C17 | 1.089760 |
| H13 | C18 | 1.091731 |
| C14 | H84 | 1.098490 |
| C14 | H82 | 1.097816 |
| C14 | H83 | 1.095322 |
| C16 | C21 | 1.404682 |
| C16 | C17 | 1.402859 |
| C17 | C18 | 1.398418 |
| C18 | C19 | 1.397216 |
| C19 | C20 | 1.399040 |
| C19 | H46 | 1.091342 |
| C20 | C21 | 1.395704 |
| C20 | H47 | 1.091796 |
| C21 | H48 | 1.092497 |
| C22 | H49 | 1.099064 |
| C22 | H50 | 1.097914 |
| C22 | H51 | 1.094524 |
| C23 | H53 | 1.098882 |
| C23 | H54 | 1.097241 |
| C23 | H52 | 1.096212 |
| C24 | C29 | 1.406597 |
| C24 | C25 | 1.402165 |
| C25 | C26 | 1.398971 |
| C25 | H55 | 1.090751 |
| C26 | C27 | 1.397072 |
| C26 | H56 | 1.091733 |
| C27 | C28 | 1.399629 |
| C27 | H57 | 1.091279 |
| C28 | C29 | 1.394511 |
| C28 | H58 | 1.091572 |
| C29 | H59 | 1.089794 |
| C30 | H60 | 1.098934 |
| C30 | H62 | 1.097426 |
| C30 | H61 | 1.095333 |
| C31 | H63 | 1.098053 |
| C31 | H64 | 1.096741 |
| C31 | H65 | 1.095196 |
| C32 | C33 | 1.404317 |
| C32 | C37 | 1.400553 |
| C33 | C34 | 1.395063 |
| C33 | H66 | 1.092574 |
| C34 | C35 | 1.398745 |
| C34 | H67 | 1.091942 |
| C35 | C36 | 1.396264 |
| C35 | H68 | 1.091485 |
| C36 | C37 | 1.397435 |
| C36 | H69 | 1.091591 |
| C37 | H70 | 1.089236 |
| C38 | H72 | 1.098522 |
| C38 | H73 | 1.096576 |
| C38 | H71 | 1.096134 |
| C39 | H76 | 1.098887 |
| C39 | H75 | 1.098391 |
| C39 | H74 | 1.096277 |
| C40 | C45 | 1.404814 |
| C40 | C41 | 1.400361 |
| C41 | C42 | 1.397458 |
| C41 | H77 | 1.089521 |
| C42 | C43 | 1.396498 |
| C42 | H78 | 1.091637 |
| C43 | C44 | 1.398679 |
| C43 | H79 | 1.091479 |
| C44 | C45 | 1.395338 |
| C44 | H80 | 1.091861 |
| C45 | H81 | 1.092394 |
| Al85 | Cl86 | 2.193061 |
| Al85 | Cl88 | 2.189256 |
| Al85 | Cl87 | 2.182372 |
Solvation input
| CPCM Dielectric | -0.08037919Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| W | 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 | -4872.82077163 | Eh |
| Nuclear Repulsion | 8746.82679299 | Eh |
| Electronic Energy | -13619.64756462 | Eh |
| One Electron Energy | -24210.89634558 | Eh |
| Two Electron Energy | 10591.24878096 | Eh |
| Potential Energy | -9688.05284988 | Eh |
| Kinetic Energy | 4815.23207825 | Eh |
| Virial Ratio | 2.01195969 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.68347 | 9.33232 | -3.35115 |
| y | -67.22080 | 72.52001 | 5.29921 |
| z | 37.65174 | -37.20150 | 0.45024 |
| μ [Debye] | 15.97790 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4872.82077163 | Eh |
| CPCM Dielectric | -0.08037919 | Eh |
| Nuclear Repulsion | 8746.82679299 | Eh |
| Zero point vibrational energy | 0.66950617 | Eh |
Report data
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