GENERAL INFO
| Title: | /electrochem frq_opt_bh3_re_1_2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4625 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H47BClN2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | P5 | 2.491336 |
| Re1 | P7 | 2.481470 |
| Re1 | P6 | 2.467090 |
| Re1 | P4 | 2.465411 |
| Re1 | Cl3 | 2.379347 |
| Re1 | N8 | 1.901596 |
| H2 | C15 | 1.097912 |
| P4 | C16 | 1.840916 |
| P4 | C15 | 1.839761 |
| P4 | C14 | 1.830213 |
| P5 | C22 | 1.829910 |
| P5 | C24 | 1.829654 |
| P5 | C23 | 1.824897 |
| P6 | C32 | 1.837945 |
| P6 | C30 | 1.836904 |
| P6 | C31 | 1.824993 |
| P7 | C39 | 1.836055 |
| P7 | C40 | 1.830142 |
| P7 | C38 | 1.826812 |
| N8 | N9 | 1.149339 |
| N9 | B85 | 1.515884 |
| H10 | C15 | 1.095323 |
| H11 | C15 | 1.097314 |
| H12 | C17 | 1.089732 |
| H13 | C18 | 1.091125 |
| C14 | H84 | 1.097584 |
| C14 | H82 | 1.096625 |
| C14 | H83 | 1.095563 |
| C16 | C21 | 1.404914 |
| C16 | C17 | 1.403330 |
| C17 | C18 | 1.397525 |
| C18 | C19 | 1.396548 |
| C19 | C20 | 1.397848 |
| C19 | H46 | 1.090982 |
| C20 | C21 | 1.395740 |
| C20 | H47 | 1.091143 |
| C21 | H48 | 1.089746 |
| C22 | H49 | 1.097887 |
| C22 | H50 | 1.096500 |
| C22 | H51 | 1.094046 |
| C23 | H53 | 1.098120 |
| C23 | H54 | 1.096584 |
| C23 | H52 | 1.095784 |
| C24 | C29 | 1.405983 |
| C24 | C25 | 1.402099 |
| C25 | C26 | 1.397199 |
| C25 | H55 | 1.089797 |
| C26 | C27 | 1.396525 |
| C26 | H56 | 1.090942 |
| C27 | C28 | 1.398313 |
| C27 | H57 | 1.090845 |
| C28 | C29 | 1.394734 |
| C28 | H58 | 1.090864 |
| C29 | H59 | 1.089552 |
| C30 | H60 | 1.098059 |
| C30 | H62 | 1.096547 |
| C30 | H61 | 1.094118 |
| C31 | H63 | 1.097368 |
| C31 | H64 | 1.096285 |
| C31 | H65 | 1.094142 |
| C32 | C33 | 1.404170 |
| C32 | C37 | 1.401103 |
| C33 | C34 | 1.395161 |
| C33 | H66 | 1.090473 |
| C34 | C35 | 1.397808 |
| C34 | H67 | 1.091302 |
| C35 | C36 | 1.396187 |
| C35 | H68 | 1.091074 |
| C36 | C37 | 1.396126 |
| C36 | H69 | 1.090968 |
| C37 | H70 | 1.088341 |
| C38 | H72 | 1.097994 |
| C38 | H73 | 1.095694 |
| C38 | H71 | 1.094174 |
| C39 | H76 | 1.098112 |
| C39 | H75 | 1.097403 |
| C39 | H74 | 1.094898 |
| C40 | C45 | 1.403461 |
| C40 | C41 | 1.400937 |
| C41 | C42 | 1.395828 |
| C41 | H77 | 1.088710 |
| C42 | C43 | 1.396339 |
| C42 | H78 | 1.090839 |
| C43 | C44 | 1.397612 |
| C43 | H79 | 1.090938 |
| C44 | C45 | 1.394643 |
| C44 | H80 | 1.090945 |
| C45 | H81 | 1.089271 |
| B85 | H87 | 1.221240 |
| B85 | H88 | 1.219907 |
| B85 | H86 | 1.217756 |
Solvation input
| CPCM Dielectric | -0.06704720Eh |
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 | -3286.90644074 | Eh |
| Nuclear Repulsion | 6975.43478103 | Eh |
| Electronic Energy | -10262.34122177 | Eh |
| One Electron Energy | -18396.79159063 | Eh |
| Two Electron Energy | 8134.45036886 | Eh |
| Potential Energy | -6511.37908015 | Eh |
| Kinetic Energy | 3224.47263941 | Eh |
| Virial Ratio | 2.01936248 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.78336 | 34.60365 | -0.17971 |
| y | -38.76716 | 39.94262 | 1.17547 |
| z | 43.41652 | -43.57986 | -0.16334 |
| μ [Debye] | 3.05090 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3286.90644074 | Eh |
| CPCM Dielectric | -0.0670472 | Eh |
| Nuclear Repulsion | 6975.43478103 | Eh |
| Zero point vibrational energy | 0.69773824 | Eh |
| <S^2> | 0.754 | (expected value: 0.75) |
Report data
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