GENERAL INFO
| Title: | /adducts frq_optTS_boh3_re_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4643 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H47BClN2O3P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.535273 |
| Re1 | P5 | 2.433089 |
| Re1 | P6 | 2.430390 |
| Re1 | P4 | 2.426070 |
| Re1 | P7 | 2.423498 |
| Re1 | N8 | 1.890820 |
| H2 | C15 | 1.098292 |
| P4 | C15 | 1.850041 |
| P4 | C16 | 1.847509 |
| P4 | C14 | 1.835853 |
| P5 | C22 | 1.847160 |
| P5 | C24 | 1.843124 |
| P5 | C23 | 1.836262 |
| P6 | C32 | 1.845913 |
| P6 | C30 | 1.845611 |
| P6 | C31 | 1.833988 |
| P7 | C39 | 1.851763 |
| P7 | C40 | 1.845568 |
| P7 | C38 | 1.836063 |
| N8 | N9 | 1.153720 |
| H10 | C15 | 1.094902 |
| H11 | C15 | 1.097667 |
| H12 | C17 | 1.089472 |
| H13 | C18 | 1.091582 |
| C14 | H82 | 1.098056 |
| C14 | H84 | 1.097932 |
| C14 | H83 | 1.095468 |
| C16 | C21 | 1.404021 |
| C16 | C17 | 1.402689 |
| C17 | C18 | 1.397929 |
| C18 | C19 | 1.397403 |
| C19 | C20 | 1.398398 |
| C19 | H46 | 1.091284 |
| C20 | C21 | 1.396012 |
| C20 | H47 | 1.091654 |
| C21 | H48 | 1.092370 |
| C22 | H49 | 1.097961 |
| C22 | H50 | 1.096835 |
| C22 | H51 | 1.093503 |
| C23 | H53 | 1.098513 |
| C23 | H54 | 1.096530 |
| C23 | H52 | 1.095584 |
| C24 | C29 | 1.406522 |
| C24 | C25 | 1.401635 |
| C25 | C26 | 1.398762 |
| C25 | H55 | 1.090429 |
| C26 | C27 | 1.396594 |
| C26 | H56 | 1.091516 |
| C27 | C28 | 1.399152 |
| C27 | H57 | 1.091156 |
| C28 | C29 | 1.394897 |
| C28 | H58 | 1.091349 |
| C29 | H59 | 1.089373 |
| C30 | H60 | 1.098348 |
| C30 | H62 | 1.097120 |
| C30 | H61 | 1.094574 |
| C31 | H63 | 1.097878 |
| C31 | H64 | 1.096638 |
| C31 | H65 | 1.095071 |
| C32 | C33 | 1.404091 |
| C32 | C37 | 1.400477 |
| C33 | C34 | 1.395244 |
| C33 | H66 | 1.092308 |
| C34 | C35 | 1.398255 |
| C34 | H67 | 1.091821 |
| C35 | C36 | 1.396452 |
| C35 | H68 | 1.091397 |
| C36 | C37 | 1.396926 |
| C36 | H69 | 1.091421 |
| C37 | H70 | 1.088868 |
| C38 | H72 | 1.098239 |
| C38 | H73 | 1.096259 |
| C38 | H71 | 1.094970 |
| C39 | H76 | 1.098237 |
| C39 | H75 | 1.098112 |
| C39 | H74 | 1.095145 |
| C40 | C45 | 1.403765 |
| C40 | C41 | 1.400379 |
| C41 | C42 | 1.396932 |
| C41 | H77 | 1.089120 |
| C42 | C43 | 1.396482 |
| C42 | H78 | 1.091412 |
| C43 | C44 | 1.398033 |
| C43 | H79 | 1.091302 |
| C44 | C45 | 1.395150 |
| C44 | H80 | 1.091640 |
| C45 | H81 | 1.090428 |
| B85 | O86 | 1.382319 |
| B85 | O88 | 1.379931 |
| B85 | O87 | 1.379619 |
| O86 | H91 | 0.973489 |
| O87 | H90 | 0.973131 |
| O88 | H89 | 0.972996 |
Solvation input
| CPCM Dielectric | -0.03394268Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Re | 2.4000 |
| H | 1.3200 |
| Cl | 2.1000 |
| P | 2.1600 |
| N | 1.8600 |
| C | 2.0400 |
| B | 2.3040 |
| O | 1.8240 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3513.04666068 | Eh |
| Nuclear Repulsion | 7731.92845802 | Eh |
| Electronic Energy | -11244.97511869 | Eh |
| One Electron Energy | -20262.45851966 | Eh |
| Two Electron Energy | 9017.48340097 | Eh |
| Potential Energy | -6962.90749015 | Eh |
| Kinetic Energy | 3449.86082947 | Eh |
| Virial Ratio | 2.01831547 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.73591 | 5.84574 | 0.10982 |
| y | -55.24959 | 54.95577 | -0.29382 |
| z | 40.78852 | -40.82806 | -0.03954 |
| μ [Debye] | 0.80361 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3513.04666068 | Eh |
| CPCM Dielectric | -0.03394268 | Eh |
| Nuclear Repulsion | 7731.92845802 | Eh |
| Zero point vibrational energy | 0.71345971 | Eh |
Report data
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