GENERAL INFO
| Title: | /adducts frq_opt_bh3_w_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4661 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H47BClN2P4W |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| W1 | Cl3 | 2.605146 |
| W1 | P6 | 2.487834 |
| W1 | P4 | 2.483667 |
| W1 | P5 | 2.473714 |
| W1 | P7 | 2.470162 |
| W1 | N8 | 1.851518 |
| H2 | C15 | 1.098976 |
| P4 | C15 | 1.854931 |
| P4 | C16 | 1.853105 |
| P4 | C14 | 1.839506 |
| P5 | C22 | 1.853727 |
| P5 | C24 | 1.844177 |
| P5 | C23 | 1.844042 |
| P6 | C32 | 1.850657 |
| P6 | C30 | 1.850651 |
| P6 | C31 | 1.836031 |
| P7 | C39 | 1.856548 |
| P7 | C40 | 1.850303 |
| P7 | C38 | 1.843810 |
| N8 | N9 | 1.214370 |
| N9 | B85 | 1.558146 |
| H10 | C15 | 1.096335 |
| H11 | C15 | 1.097925 |
| H12 | C17 | 1.089858 |
| H13 | C18 | 1.091844 |
| C14 | H84 | 1.099208 |
| C14 | H82 | 1.097154 |
| C14 | H83 | 1.094757 |
| C16 | C21 | 1.404858 |
| C16 | C17 | 1.403047 |
| C17 | C18 | 1.398662 |
| C18 | C19 | 1.397165 |
| C19 | C20 | 1.399127 |
| C19 | H46 | 1.091399 |
| C20 | C21 | 1.395712 |
| C20 | H47 | 1.091919 |
| C21 | H48 | 1.092745 |
| C22 | H49 | 1.099345 |
| C22 | H50 | 1.098201 |
| C22 | H51 | 1.094810 |
| C23 | H53 | 1.099131 |
| C23 | H54 | 1.097366 |
| C23 | H52 | 1.096458 |
| C24 | C29 | 1.407328 |
| C24 | C25 | 1.402865 |
| C25 | C26 | 1.398681 |
| C25 | H55 | 1.090738 |
| C26 | C27 | 1.397239 |
| C26 | H56 | 1.091867 |
| C27 | C28 | 1.399747 |
| C27 | H57 | 1.091371 |
| C28 | C29 | 1.395173 |
| C28 | H58 | 1.091793 |
| C29 | H59 | 1.090748 |
| C30 | H60 | 1.099083 |
| C30 | H62 | 1.097445 |
| C30 | H61 | 1.095254 |
| C31 | H63 | 1.098257 |
| C31 | H64 | 1.096862 |
| C31 | H65 | 1.095295 |
| C32 | C33 | 1.404528 |
| C32 | C37 | 1.400590 |
| C33 | C34 | 1.395131 |
| C33 | H66 | 1.092811 |
| C34 | C35 | 1.398892 |
| C34 | H67 | 1.092040 |
| C35 | C36 | 1.396236 |
| C35 | H68 | 1.091540 |
| C36 | C37 | 1.397467 |
| C36 | H69 | 1.091672 |
| C37 | H70 | 1.089196 |
| C38 | H72 | 1.098761 |
| C38 | H73 | 1.096668 |
| C38 | H71 | 1.096070 |
| C39 | H76 | 1.099122 |
| C39 | H75 | 1.098156 |
| C39 | H74 | 1.096452 |
| C40 | C45 | 1.404836 |
| C40 | C41 | 1.400635 |
| C41 | C42 | 1.397667 |
| C41 | H77 | 1.089609 |
| C42 | C43 | 1.396486 |
| C42 | H78 | 1.091779 |
| C43 | C44 | 1.398713 |
| C43 | H79 | 1.091572 |
| C44 | C45 | 1.395552 |
| C44 | H80 | 1.092076 |
| C45 | H81 | 1.092952 |
| B85 | H86 | 1.239659 |
| B85 | H88 | 1.238933 |
| B85 | H87 | 1.233146 |
Solvation input
| CPCM Dielectric | -0.08404691Eh |
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 |
| B | 2.3040 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3275.94586021 | Eh |
| Nuclear Repulsion | 6900.10997992 | Eh |
| Electronic Energy | -10176.05584013 | Eh |
| One Electron Energy | -18303.65989722 | Eh |
| Two Electron Energy | 8127.60405709 | Eh |
| Potential Energy | -6496.95449018 | Eh |
| Kinetic Energy | 3221.00862998 | Eh |
| Virial Ratio | 2.01705591 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.25848 | 32.65473 | -2.60375 |
| y | -28.29910 | 31.75075 | 3.45165 |
| z | 41.00953 | -40.93663 | 0.07290 |
| μ [Debye] | 10.99124 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3275.94586021 | Eh |
| CPCM Dielectric | -0.08404691 | Eh |
| Nuclear Repulsion | 6900.10997992 | Eh |
| Zero point vibrational energy | 0.69237602 | Eh |
Report data
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