GENERAL INFO
| Title: | /electrochem frq_opt_bi3_re_1_2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4622 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BClI3N2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | P5 | 2.510190 |
| Re1 | P6 | 2.499806 |
| Re1 | P7 | 2.495644 |
| Re1 | P4 | 2.492564 |
| Re1 | Cl3 | 2.371960 |
| Re1 | N8 | 1.853398 |
| H2 | C15 | 1.097849 |
| P4 | C15 | 1.834635 |
| P4 | C16 | 1.834343 |
| P4 | C14 | 1.824869 |
| P5 | C22 | 1.826132 |
| P5 | C24 | 1.825426 |
| P5 | C23 | 1.823470 |
| P6 | C30 | 1.833466 |
| P6 | C32 | 1.832977 |
| P6 | C31 | 1.821299 |
| P7 | C39 | 1.833025 |
| P7 | C38 | 1.825297 |
| P7 | C40 | 1.822414 |
| N8 | N9 | 1.170715 |
| N9 | B85 | 1.468831 |
| H10 | C15 | 1.094976 |
| H11 | C15 | 1.096782 |
| H12 | C17 | 1.089531 |
| H13 | C18 | 1.090967 |
| C14 | H84 | 1.097301 |
| C14 | H82 | 1.097212 |
| C14 | H83 | 1.095813 |
| C16 | C21 | 1.404768 |
| C16 | C17 | 1.403338 |
| C17 | C18 | 1.397035 |
| C18 | C19 | 1.396492 |
| C19 | C20 | 1.397886 |
| C19 | H46 | 1.090862 |
| C20 | C21 | 1.395514 |
| C20 | H47 | 1.090910 |
| C21 | H48 | 1.089679 |
| C22 | H49 | 1.097938 |
| C22 | H50 | 1.097371 |
| C22 | H51 | 1.094055 |
| C23 | H53 | 1.098169 |
| C23 | H54 | 1.096466 |
| C23 | H52 | 1.095668 |
| C24 | C29 | 1.404123 |
| C24 | C25 | 1.402392 |
| C25 | C26 | 1.396812 |
| C25 | H55 | 1.089744 |
| C26 | C27 | 1.396962 |
| C26 | H56 | 1.090847 |
| C27 | C28 | 1.397813 |
| C27 | H57 | 1.090802 |
| C28 | C29 | 1.393648 |
| C28 | H58 | 1.090543 |
| C29 | H59 | 1.089596 |
| C30 | H60 | 1.097908 |
| C30 | H62 | 1.096099 |
| C30 | H61 | 1.093743 |
| C31 | H63 | 1.097547 |
| C31 | H64 | 1.095744 |
| C31 | H65 | 1.093793 |
| C32 | C33 | 1.404281 |
| C32 | C37 | 1.401113 |
| C33 | C34 | 1.395176 |
| C33 | H66 | 1.090501 |
| C34 | C35 | 1.397813 |
| C34 | H67 | 1.091164 |
| C35 | C36 | 1.396248 |
| C35 | H68 | 1.090970 |
| C36 | C37 | 1.395537 |
| C36 | H69 | 1.090762 |
| C37 | H70 | 1.088238 |
| C38 | H72 | 1.098100 |
| C38 | H73 | 1.095096 |
| C38 | H71 | 1.094642 |
| C39 | H76 | 1.098423 |
| C39 | H75 | 1.098113 |
| C39 | H74 | 1.094683 |
| C40 | C45 | 1.401068 |
| C40 | C41 | 1.400835 |
| C41 | C42 | 1.395785 |
| C41 | H77 | 1.089048 |
| C42 | C43 | 1.396959 |
| C42 | H78 | 1.090829 |
| C43 | C44 | 1.397648 |
| C43 | H79 | 1.090924 |
| C44 | C45 | 1.393365 |
| C44 | H80 | 1.091031 |
| C45 | H81 | 1.089257 |
| B85 | I86 | 2.259245 |
| B85 | I87 | 2.258430 |
| B85 | I88 | 2.257484 |
Solvation input
| CPCM Dielectric | -0.07413965Eh |
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 |
| I | 2.3760 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4178.76010726 | Eh |
| Nuclear Repulsion | 9384.76127663 | Eh |
| Electronic Energy | -13563.52138389 | Eh |
| One Electron Energy | -24761.30891553 | Eh |
| Two Electron Energy | 11197.78753164 | Eh |
| Potential Energy | -7741.83199795 | Eh |
| Kinetic Energy | 3563.07189069 | Eh |
| Virial Ratio | 2.17279702 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -261.54544 | 259.50250 | -2.04294 |
| y | 505.74877 | -499.14439 | 6.60438 |
| z | 48.08899 | -48.61394 | -0.52495 |
| μ [Debye] | 17.62239 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4178.76010726 | Eh |
| CPCM Dielectric | -0.07413965 | Eh |
| Nuclear Repulsion | 9384.76127663 | Eh |
| Zero point vibrational energy | 0.67432046 | Eh |
| <S^2> | 0.754 | (expected value: 0.75) |
Report data
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