GENERAL INFO
| Title: | /electrochem frq_opt_bh3_re_2_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4624 |
| 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 | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | P4 | 2.484238 |
| Re1 | P5 | 2.443715 |
| Re1 | P7 | 2.443214 |
| Re1 | Cl3 | 2.313034 |
| Re1 | N8 | 1.959191 |
| H2 | C15 | 1.097848 |
| P4 | C15 | 1.828211 |
| P4 | C16 | 1.826671 |
| P4 | C14 | 1.823453 |
| P5 | C23 | 1.823323 |
| P5 | C22 | 1.818335 |
| P5 | C24 | 1.806712 |
| P6 | C30 | 1.835435 |
| P6 | C32 | 1.831692 |
| P6 | C31 | 1.830211 |
| P7 | C39 | 1.824392 |
| P7 | C38 | 1.820409 |
| P7 | C40 | 1.811429 |
| N8 | N9 | 1.137609 |
| N9 | B85 | 1.512981 |
| H10 | C15 | 1.097319 |
| H11 | C15 | 1.095157 |
| H12 | C17 | 1.089554 |
| H13 | C18 | 1.090724 |
| C14 | H84 | 1.097823 |
| C14 | H83 | 1.096252 |
| C14 | H82 | 1.095587 |
| C16 | C21 | 1.405810 |
| C16 | C17 | 1.404314 |
| C17 | C18 | 1.396417 |
| C18 | C19 | 1.396587 |
| C19 | C20 | 1.398206 |
| C19 | H46 | 1.090778 |
| C20 | C21 | 1.394896 |
| C20 | H47 | 1.090763 |
| C21 | H48 | 1.088811 |
| C22 | H49 | 1.098981 |
| C22 | H50 | 1.095043 |
| C22 | H51 | 1.093858 |
| C23 | H53 | 1.099851 |
| C23 | H54 | 1.096242 |
| C23 | H52 | 1.094169 |
| C24 | C29 | 1.405940 |
| C24 | C25 | 1.402834 |
| C25 | C26 | 1.396051 |
| C25 | H55 | 1.089391 |
| C26 | C27 | 1.397165 |
| C26 | H56 | 1.090423 |
| C27 | C28 | 1.398883 |
| C27 | H57 | 1.090660 |
| C28 | C29 | 1.392657 |
| C28 | H58 | 1.090293 |
| C29 | H59 | 1.089715 |
| C30 | H60 | 1.097784 |
| C30 | H61 | 1.094986 |
| C30 | H62 | 1.094702 |
| C31 | H63 | 1.097769 |
| C31 | H64 | 1.092794 |
| C31 | H65 | 1.092185 |
| C32 | C33 | 1.406083 |
| C32 | C37 | 1.402748 |
| C33 | C34 | 1.395221 |
| C33 | H66 | 1.088163 |
| C34 | C35 | 1.398304 |
| C34 | H67 | 1.090871 |
| C35 | C36 | 1.396081 |
| C35 | H68 | 1.090868 |
| C36 | C37 | 1.396253 |
| C36 | H69 | 1.090721 |
| C37 | H70 | 1.088006 |
| C38 | H72 | 1.099024 |
| C38 | H71 | 1.096195 |
| C38 | H73 | 1.093010 |
| C39 | H76 | 1.099453 |
| C39 | H74 | 1.095608 |
| C39 | H75 | 1.095389 |
| C40 | C41 | 1.404575 |
| C40 | C45 | 1.401184 |
| C41 | C42 | 1.393933 |
| C41 | H77 | 1.089253 |
| C42 | C43 | 1.398212 |
| C42 | H78 | 1.090514 |
| C43 | C44 | 1.396635 |
| C43 | H79 | 1.090714 |
| C44 | C45 | 1.395407 |
| C44 | H80 | 1.090366 |
| C45 | H81 | 1.087951 |
| B85 | H88 | 1.218211 |
| B85 | H86 | 1.215846 |
| B85 | H87 | 1.214875 |
Solvation input
| CPCM Dielectric | -0.19927838Eh |
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 | -3286.69787536 | Eh |
| Nuclear Repulsion | 7014.01596838 | Eh |
| Electronic Energy | -10300.71384374 | Eh |
| One Electron Energy | -18434.37289700 | Eh |
| Two Electron Energy | 8133.65905326 | Eh |
| Potential Energy | -6510.92964368 | Eh |
| Kinetic Energy | 3224.23176832 | Eh |
| Virial Ratio | 2.01937395 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.41026 | 37.43256 | 0.02230 |
| y | -54.87824 | 55.50460 | 0.62636 |
| z | 63.75958 | -63.61259 | 0.14699 |
| μ [Debye] | 1.63630 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3286.69787536 | Eh |
| CPCM Dielectric | -0.19927838 | Eh |
| Nuclear Repulsion | 7014.01596838 | Eh |
| Zero point vibrational energy | 0.70042738 | Eh |
| <S^2> | -0 | (expected value: 0) |
Report data
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