GENERAL INFO
| Title: | /adducts frq_opt_bsh3_re_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4653 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H47BClN2P4ReS3 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.488789 |
| Re1 | P5 | 2.469878 |
| Re1 | P6 | 2.463086 |
| Re1 | P4 | 2.463009 |
| Re1 | P7 | 2.457317 |
| Re1 | N8 | 1.816018 |
| H2 | C15 | 1.098030 |
| P4 | C15 | 1.842468 |
| P4 | C16 | 1.837087 |
| P4 | C14 | 1.825379 |
| P5 | C22 | 1.840871 |
| P5 | C24 | 1.838807 |
| P5 | C23 | 1.830456 |
| P6 | C32 | 1.838472 |
| P6 | C30 | 1.837674 |
| P6 | C31 | 1.826184 |
| P7 | C39 | 1.844683 |
| P7 | C40 | 1.838315 |
| P7 | C38 | 1.831289 |
| N8 | N9 | 1.190158 |
| N9 | B85 | 1.521130 |
| H10 | C15 | 1.094387 |
| H11 | C15 | 1.097071 |
| H12 | C17 | 1.089315 |
| H13 | C18 | 1.091334 |
| C14 | H82 | 1.098622 |
| C14 | H84 | 1.098129 |
| C14 | H83 | 1.094324 |
| C16 | C21 | 1.404226 |
| C16 | C17 | 1.402175 |
| C17 | C18 | 1.397525 |
| C18 | C19 | 1.397207 |
| C19 | C20 | 1.398562 |
| C19 | H46 | 1.091126 |
| C20 | C21 | 1.395422 |
| C20 | H47 | 1.091359 |
| C21 | H48 | 1.091730 |
| C22 | H49 | 1.097832 |
| C22 | H50 | 1.097284 |
| C22 | H51 | 1.092810 |
| C23 | H53 | 1.098219 |
| C23 | H54 | 1.095863 |
| C23 | H52 | 1.095155 |
| C24 | C29 | 1.405629 |
| C24 | C25 | 1.402048 |
| C25 | C26 | 1.397939 |
| C25 | H55 | 1.090148 |
| C26 | C27 | 1.396660 |
| C26 | H56 | 1.091332 |
| C27 | C28 | 1.398367 |
| C27 | H57 | 1.091099 |
| C28 | C29 | 1.394903 |
| C28 | H58 | 1.091151 |
| C29 | H59 | 1.089603 |
| C30 | H60 | 1.097908 |
| C30 | H62 | 1.096843 |
| C30 | H61 | 1.093602 |
| C31 | H63 | 1.097304 |
| C31 | H64 | 1.096609 |
| C31 | H65 | 1.095261 |
| C32 | C33 | 1.403850 |
| C32 | C37 | 1.400384 |
| C33 | C34 | 1.395255 |
| C33 | H66 | 1.091539 |
| C34 | C35 | 1.398102 |
| C34 | H67 | 1.091545 |
| C35 | C36 | 1.396454 |
| C35 | H68 | 1.091219 |
| C36 | C37 | 1.396209 |
| C36 | H69 | 1.091112 |
| C37 | H70 | 1.088629 |
| C38 | H72 | 1.097850 |
| C38 | H73 | 1.095428 |
| C38 | H71 | 1.094771 |
| C39 | H76 | 1.098185 |
| C39 | H75 | 1.097995 |
| C39 | H74 | 1.094961 |
| C40 | C45 | 1.403430 |
| C40 | C41 | 1.400538 |
| C41 | C42 | 1.396322 |
| C41 | H77 | 1.089145 |
| C42 | C43 | 1.396704 |
| C42 | H78 | 1.091226 |
| C43 | C44 | 1.397799 |
| C43 | H79 | 1.091201 |
| C44 | C45 | 1.395038 |
| C44 | H80 | 1.091298 |
| C45 | H81 | 1.090053 |
| B85 | S86 | 1.952274 |
| B85 | S88 | 1.943942 |
| B85 | S87 | 1.930260 |
| S86 | H91 | 1.352729 |
| S87 | H90 | 1.355860 |
| S88 | H89 | 1.353038 |
Solvation input
| CPCM Dielectric | -0.03383763Eh |
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 |
| S | 2.1600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4481.92537770 | Eh |
| Nuclear Repulsion | 8629.60098962 | Eh |
| Electronic Energy | -13111.52636732 | Eh |
| One Electron Energy | -23395.11044997 | Eh |
| Two Electron Energy | 10283.58408265 | Eh |
| Potential Energy | -8899.21120839 | Eh |
| Kinetic Energy | 4417.28583069 | Eh |
| Virial Ratio | 2.01463332 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.05767 | 6.94869 | -2.10898 |
| y | -79.62525 | 83.15335 | 3.52810 |
| z | 38.54528 | -38.83865 | -0.29337 |
| μ [Debye] | 10.47435 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4481.9253777 | Eh |
| CPCM Dielectric | -0.03383763 | Eh |
| Nuclear Repulsion | 8629.60098962 | Eh |
| Zero point vibrational energy | 0.70034042 | Eh |
Report data
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