GENERAL INFO
| Title: | /adducts frq_optTS_bcl3_w_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4645 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BCl4N2P4W |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| W1 | Cl3 | 2.571592 |
| W1 | P4 | 2.508740 |
| W1 | P5 | 2.500111 |
| W1 | P6 | 2.499563 |
| W1 | P7 | 2.491327 |
| W1 | N8 | 1.817856 |
| H2 | C15 | 1.098678 |
| P4 | C15 | 1.850017 |
| P4 | C16 | 1.845712 |
| P4 | C14 | 1.831349 |
| P5 | C22 | 1.849002 |
| P5 | C24 | 1.840905 |
| P5 | C23 | 1.839905 |
| P6 | C30 | 1.846349 |
| P6 | C32 | 1.845984 |
| P6 | C31 | 1.831094 |
| P7 | C39 | 1.851601 |
| P7 | C40 | 1.845452 |
| P7 | C38 | 1.840030 |
| N8 | N9 | 1.244734 |
| N9 | B85 | 1.456484 |
| H10 | C15 | 1.095781 |
| H11 | C15 | 1.097293 |
| H12 | C17 | 1.089682 |
| H13 | C18 | 1.091687 |
| C14 | H84 | 1.098800 |
| C14 | H82 | 1.097471 |
| C14 | H83 | 1.094536 |
| C16 | C21 | 1.404947 |
| C16 | C17 | 1.402425 |
| C17 | C18 | 1.398329 |
| C18 | C19 | 1.397097 |
| C19 | C20 | 1.399252 |
| C19 | H46 | 1.091293 |
| C20 | C21 | 1.395286 |
| C20 | H47 | 1.091720 |
| C21 | H48 | 1.092495 |
| C22 | H49 | 1.098776 |
| C22 | H50 | 1.097639 |
| C22 | H51 | 1.094158 |
| C23 | H53 | 1.098842 |
| C23 | H54 | 1.096577 |
| C23 | H52 | 1.095794 |
| C24 | C29 | 1.406274 |
| C24 | C25 | 1.402709 |
| C25 | C26 | 1.398362 |
| C25 | H55 | 1.090493 |
| C26 | C27 | 1.397322 |
| C26 | H56 | 1.091722 |
| C27 | C28 | 1.399138 |
| C27 | H57 | 1.091340 |
| C28 | C29 | 1.395170 |
| C28 | H58 | 1.091603 |
| C29 | H59 | 1.089275 |
| C30 | H60 | 1.098677 |
| C30 | H62 | 1.097145 |
| C30 | H61 | 1.094706 |
| C31 | H63 | 1.097807 |
| C31 | H64 | 1.096714 |
| C31 | H65 | 1.095581 |
| C32 | C33 | 1.404361 |
| C32 | C37 | 1.400503 |
| C33 | C34 | 1.395328 |
| C33 | H66 | 1.092376 |
| C34 | C35 | 1.398685 |
| C34 | H67 | 1.091892 |
| C35 | C36 | 1.396428 |
| C35 | H68 | 1.091443 |
| C36 | C37 | 1.396888 |
| C36 | H69 | 1.091448 |
| C37 | H70 | 1.088954 |
| C38 | H72 | 1.098433 |
| C38 | H73 | 1.095840 |
| C38 | H71 | 1.095730 |
| C39 | H76 | 1.099032 |
| C39 | H75 | 1.098333 |
| C39 | H74 | 1.096476 |
| C40 | C45 | 1.404165 |
| C40 | C41 | 1.400809 |
| C41 | C42 | 1.397165 |
| C41 | H77 | 1.089681 |
| C42 | C43 | 1.396721 |
| C42 | H78 | 1.091685 |
| C43 | C44 | 1.398451 |
| C43 | H79 | 1.091508 |
| C44 | C45 | 1.395661 |
| C44 | H80 | 1.091846 |
| C45 | H81 | 1.092432 |
| B85 | Cl88 | 1.938529 |
| B85 | Cl86 | 1.936335 |
| B85 | Cl87 | 1.896362 |
Solvation input
| CPCM Dielectric | -0.08773886Eh |
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 | -4655.10170147 | Eh |
| Nuclear Repulsion | 8533.93678141 | Eh |
| Electronic Energy | -13189.03848288 | Eh |
| One Electron Energy | -23481.36239485 | Eh |
| Two Electron Energy | 10292.32391197 | Eh |
| Potential Energy | -9253.09937119 | Eh |
| Kinetic Energy | 4597.99766972 | Eh |
| Virial Ratio | 2.01241933 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.76503 | 20.61559 | -3.14944 |
| y | -51.45697 | 57.19284 | 5.73587 |
| z | 38.83598 | -38.73392 | 0.10206 |
| μ [Debye] | 16.63462 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4655.10170147 | Eh |
| CPCM Dielectric | -0.08773886 | Eh |
| Nuclear Repulsion | 8533.93678141 | Eh |
| Zero point vibrational energy | 0.67284105 | Eh |
Report data
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