GENERAL INFO
| Title: | /adducts frq_opt_bh3_re_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4662 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H47BClN2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.506370 |
| Re1 | P6 | 2.449795 |
| Re1 | P5 | 2.449476 |
| Re1 | P4 | 2.446258 |
| Re1 | P7 | 2.439937 |
| Re1 | N8 | 1.842523 |
| H2 | C15 | 1.098144 |
| P4 | C16 | 1.845795 |
| P4 | C15 | 1.845281 |
| P4 | C14 | 1.832845 |
| P5 | C22 | 1.841378 |
| P5 | C24 | 1.841055 |
| P5 | C23 | 1.830553 |
| P6 | C32 | 1.842127 |
| P6 | C30 | 1.840554 |
| P6 | C31 | 1.829430 |
| P7 | C39 | 1.847833 |
| P7 | C40 | 1.841457 |
| P7 | C38 | 1.832294 |
| N8 | N9 | 1.172755 |
| N9 | B85 | 1.557317 |
| H10 | C15 | 1.094652 |
| H11 | C15 | 1.097492 |
| H12 | C17 | 1.089562 |
| H13 | C18 | 1.091414 |
| C14 | H84 | 1.097955 |
| C14 | H82 | 1.097409 |
| C14 | H83 | 1.095082 |
| C16 | C21 | 1.404160 |
| C16 | C17 | 1.403103 |
| C17 | C18 | 1.397787 |
| C18 | C19 | 1.397136 |
| C19 | C20 | 1.398049 |
| C19 | H46 | 1.091198 |
| C20 | C21 | 1.396079 |
| C20 | H47 | 1.091496 |
| C21 | H48 | 1.091461 |
| C22 | H49 | 1.098204 |
| C22 | H50 | 1.098178 |
| C22 | H51 | 1.093786 |
| C23 | H53 | 1.098152 |
| C23 | H54 | 1.096542 |
| C23 | H52 | 1.096238 |
| C24 | C29 | 1.406300 |
| C24 | C25 | 1.401827 |
| C25 | C26 | 1.398236 |
| C25 | H55 | 1.090278 |
| C26 | C27 | 1.396480 |
| C26 | H56 | 1.091373 |
| C27 | C28 | 1.398804 |
| C27 | H57 | 1.091084 |
| C28 | C29 | 1.395087 |
| C28 | H58 | 1.091255 |
| C29 | H59 | 1.089863 |
| C30 | H60 | 1.098206 |
| C30 | H62 | 1.096821 |
| C30 | H61 | 1.094276 |
| C31 | H63 | 1.097679 |
| C31 | H64 | 1.096484 |
| C31 | H65 | 1.094629 |
| C32 | C33 | 1.404061 |
| C32 | C37 | 1.400553 |
| C33 | C34 | 1.395212 |
| C33 | H66 | 1.091680 |
| C34 | C35 | 1.398117 |
| C34 | H67 | 1.091644 |
| C35 | C36 | 1.396367 |
| C35 | H68 | 1.091290 |
| C36 | C37 | 1.396514 |
| C36 | H69 | 1.091247 |
| C37 | H70 | 1.088611 |
| C38 | H72 | 1.098043 |
| C38 | H73 | 1.096033 |
| C38 | H71 | 1.094945 |
| C39 | H76 | 1.098167 |
| C39 | H75 | 1.097976 |
| C39 | H74 | 1.095029 |
| C40 | C45 | 1.403727 |
| C40 | C41 | 1.400357 |
| C41 | C42 | 1.396708 |
| C41 | H77 | 1.089182 |
| C42 | C43 | 1.396507 |
| C42 | H78 | 1.091295 |
| C43 | C44 | 1.397971 |
| C43 | H79 | 1.091213 |
| C44 | C45 | 1.395031 |
| C44 | H80 | 1.091448 |
| C45 | H81 | 1.090470 |
| B85 | H86 | 1.226553 |
| B85 | H88 | 1.226035 |
| B85 | H87 | 1.222769 |
Solvation input
| CPCM Dielectric | -0.02950133Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3287.08159178 | Eh |
| Nuclear Repulsion | 6992.05810999 | Eh |
| Electronic Energy | -10279.13970177 | Eh |
| One Electron Energy | -18468.87923143 | Eh |
| Two Electron Energy | 8189.73952966 | Eh |
| Potential Energy | -6511.76520070 | Eh |
| Kinetic Energy | 3224.68360892 | Eh |
| Virial Ratio | 2.01935011 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.99800 | 32.40005 | -1.59795 |
| y | -27.14559 | 29.36361 | 2.21801 |
| z | 40.48430 | -40.62603 | -0.14173 |
| μ [Debye] | 6.95780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3287.08159178 | Eh |
| CPCM Dielectric | -0.02950133 | Eh |
| Nuclear Repulsion | 6992.05810999 | Eh |
| Zero point vibrational energy | 0.69652872 | Eh |
Report data
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