GENERAL INFO
| Title: | /adducts frq_opt_bbr3_w_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4672 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BBr3ClN2P4W |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| W1 | Cl3 | 2.560274 |
| W1 | P5 | 2.508199 |
| W1 | P4 | 2.507773 |
| W1 | P6 | 2.502046 |
| W1 | P7 | 2.498709 |
| W1 | N8 | 1.813411 |
| H2 | C15 | 1.098605 |
| P4 | C15 | 1.849351 |
| P4 | C16 | 1.843852 |
| P4 | C14 | 1.830810 |
| P5 | C22 | 1.847975 |
| P5 | C24 | 1.840475 |
| P5 | C23 | 1.838535 |
| P6 | C30 | 1.845682 |
| P6 | C32 | 1.845160 |
| P6 | C31 | 1.830603 |
| P7 | C39 | 1.850996 |
| P7 | C40 | 1.844202 |
| P7 | C38 | 1.838861 |
| N8 | N9 | 1.247211 |
| N9 | B85 | 1.425537 |
| H10 | C15 | 1.095649 |
| H11 | C15 | 1.097272 |
| H12 | C17 | 1.089675 |
| H13 | C18 | 1.091651 |
| C14 | H84 | 1.098788 |
| C14 | H82 | 1.098062 |
| C14 | H83 | 1.094599 |
| C16 | C21 | 1.404967 |
| C16 | C17 | 1.402209 |
| C17 | C18 | 1.398295 |
| C18 | C19 | 1.397121 |
| C19 | C20 | 1.399405 |
| C19 | H46 | 1.091269 |
| C20 | C21 | 1.395148 |
| C20 | H47 | 1.091656 |
| C21 | H48 | 1.092515 |
| C22 | H49 | 1.098667 |
| C22 | H50 | 1.097915 |
| C22 | H51 | 1.093991 |
| C23 | H53 | 1.098742 |
| C23 | H54 | 1.096478 |
| C23 | H52 | 1.095733 |
| C24 | C29 | 1.405940 |
| C24 | C25 | 1.402545 |
| C25 | C26 | 1.398392 |
| C25 | H55 | 1.090473 |
| C26 | C27 | 1.397249 |
| C26 | H56 | 1.091687 |
| C27 | C28 | 1.399044 |
| C27 | H57 | 1.091313 |
| C28 | C29 | 1.395011 |
| C28 | H58 | 1.091522 |
| C29 | H59 | 1.089304 |
| C30 | H60 | 1.098602 |
| C30 | H62 | 1.097131 |
| C30 | H61 | 1.094597 |
| C31 | H63 | 1.097758 |
| C31 | H64 | 1.096727 |
| C31 | H65 | 1.095598 |
| C32 | C33 | 1.404326 |
| C32 | C37 | 1.400478 |
| C33 | C34 | 1.395364 |
| C33 | H66 | 1.092301 |
| C34 | C35 | 1.398639 |
| C34 | H67 | 1.091860 |
| C35 | C36 | 1.396445 |
| C35 | H68 | 1.091419 |
| C36 | C37 | 1.396788 |
| C36 | H69 | 1.091393 |
| C37 | H70 | 1.088921 |
| C38 | H72 | 1.098294 |
| C38 | H71 | 1.095788 |
| C38 | H73 | 1.095652 |
| C39 | H76 | 1.099021 |
| C39 | H75 | 1.098569 |
| C39 | H74 | 1.096257 |
| C40 | C45 | 1.403948 |
| C40 | C41 | 1.400749 |
| C41 | C42 | 1.397075 |
| C41 | H77 | 1.089695 |
| C42 | C43 | 1.396778 |
| C42 | H78 | 1.091648 |
| C43 | C44 | 1.398384 |
| C43 | H79 | 1.091473 |
| C44 | C45 | 1.395555 |
| C44 | H80 | 1.091727 |
| C45 | H81 | 1.091858 |
| B85 | Br88 | 2.138669 |
| B85 | Br86 | 2.133516 |
| B85 | Br87 | 2.066251 |
Solvation input
| CPCM Dielectric | -0.08721226Eh |
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 |
| Br | 2.2200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -10997.60983711 | Eh |
| Nuclear Repulsion | 10566.44424968 | Eh |
| Electronic Energy | -21564.05408679 | Eh |
| One Electron Energy | -36394.12477193 | Eh |
| Two Electron Energy | 14830.07068513 | Eh |
| Potential Energy | -21927.05487959 | Eh |
| Kinetic Energy | 10929.44504248 | Eh |
| Virial Ratio | 2.00623680 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.94747 | 33.93909 | -3.00838 |
| y | -29.87151 | 35.52301 | 5.65150 |
| z | 40.88038 | -40.79872 | 0.08166 |
| μ [Debye] | 16.27476 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -10997.60983711 | Eh |
| CPCM Dielectric | -0.08721226 | Eh |
| Nuclear Repulsion | 10566.44424968 | Eh |
| Zero point vibrational energy | 0.67175038 | Eh |
Report data
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