GENERAL INFO
| Title: | /adducts frq_opt_bsh3_w_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4652 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H47BClN2P4S3W |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| W1 | Cl3 | 2.581006 |
| W1 | P4 | 2.506729 |
| W1 | P6 | 2.496947 |
| W1 | P5 | 2.495334 |
| W1 | P7 | 2.486441 |
| W1 | N8 | 1.828097 |
| H2 | C15 | 1.098677 |
| P4 | C15 | 1.851385 |
| P4 | C16 | 1.845680 |
| P4 | C14 | 1.832390 |
| P5 | C22 | 1.850247 |
| P5 | C24 | 1.842988 |
| P5 | C23 | 1.841382 |
| P6 | C30 | 1.847196 |
| P6 | C32 | 1.846901 |
| P6 | C31 | 1.831622 |
| P7 | C39 | 1.853960 |
| P7 | C40 | 1.846482 |
| P7 | C38 | 1.841881 |
| N8 | N9 | 1.237342 |
| N9 | B85 | 1.491759 |
| H10 | C15 | 1.095890 |
| H11 | C15 | 1.097236 |
| H12 | C17 | 1.089766 |
| H13 | C18 | 1.091731 |
| C14 | H82 | 1.099139 |
| C14 | H84 | 1.098938 |
| C14 | H83 | 1.094709 |
| C16 | C21 | 1.405068 |
| C16 | C17 | 1.402346 |
| C17 | C18 | 1.398408 |
| C18 | C19 | 1.397120 |
| C19 | C20 | 1.399476 |
| C19 | H46 | 1.091305 |
| C20 | C21 | 1.395154 |
| C20 | H47 | 1.091741 |
| C21 | H48 | 1.092681 |
| C22 | H49 | 1.098818 |
| C22 | H50 | 1.097638 |
| C22 | H51 | 1.094149 |
| C23 | H53 | 1.098921 |
| C23 | H54 | 1.096436 |
| C23 | H52 | 1.095850 |
| C24 | C29 | 1.406218 |
| C24 | C25 | 1.403027 |
| C25 | C26 | 1.398374 |
| C25 | H55 | 1.090490 |
| C26 | C27 | 1.397298 |
| C26 | H56 | 1.091779 |
| C27 | C28 | 1.399001 |
| C27 | H57 | 1.091367 |
| C28 | C29 | 1.395158 |
| C28 | H58 | 1.091715 |
| C29 | H59 | 1.089414 |
| C30 | H60 | 1.098733 |
| C30 | H62 | 1.097155 |
| C30 | H61 | 1.094786 |
| C31 | H63 | 1.097853 |
| C31 | H64 | 1.096736 |
| C31 | H65 | 1.095584 |
| C32 | C33 | 1.404364 |
| C32 | C37 | 1.400579 |
| C33 | C34 | 1.395421 |
| C33 | H66 | 1.092501 |
| C34 | C35 | 1.398719 |
| C34 | H67 | 1.091943 |
| C35 | C36 | 1.396448 |
| C35 | H68 | 1.091467 |
| C36 | C37 | 1.396857 |
| C36 | H69 | 1.091460 |
| C37 | H70 | 1.088935 |
| C38 | H72 | 1.098483 |
| C38 | H71 | 1.095802 |
| C38 | H73 | 1.095721 |
| C39 | H76 | 1.099130 |
| C39 | H75 | 1.098263 |
| C39 | H74 | 1.096464 |
| C40 | C45 | 1.403971 |
| C40 | C41 | 1.401007 |
| C41 | C42 | 1.397175 |
| C41 | H77 | 1.089744 |
| C42 | C43 | 1.396834 |
| C42 | H78 | 1.091743 |
| C43 | C44 | 1.398351 |
| C43 | H79 | 1.091546 |
| C44 | C45 | 1.395732 |
| C44 | H80 | 1.091898 |
| C45 | H81 | 1.092416 |
| B85 | S86 | 1.974221 |
| B85 | S88 | 1.968443 |
| B85 | S87 | 1.950428 |
| S86 | H91 | 1.352919 |
| S87 | H90 | 1.356223 |
| S88 | H89 | 1.354005 |
Solvation input
| CPCM Dielectric | -0.08367184Eh |
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 |
| S | 2.1600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4470.80377328 | Eh |
| Nuclear Repulsion | 8529.04328569 | Eh |
| Electronic Energy | -12999.84705896 | Eh |
| One Electron Energy | -23217.21299424 | Eh |
| Two Electron Energy | 10217.36593528 | Eh |
| Potential Energy | -8884.43620831 | Eh |
| Kinetic Energy | 4413.63243504 | Eh |
| Virial Ratio | 2.01295335 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.78817 | 8.13693 | -2.65123 |
| y | -76.77056 | 81.29544 | 4.52488 |
| z | 37.78703 | -38.07354 | -0.28651 |
| μ [Debye] | 13.35004 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4470.80377328 | Eh |
| CPCM Dielectric | -0.08367184 | Eh |
| Nuclear Repulsion | 8529.04328569 | Eh |
| Zero point vibrational energy | 0.69655386 | Eh |
Report data
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