GENERAL INFO
| Title: | /electrochem frq_opt_bi3_re_2_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4621 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BClI3N2P4Re |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | P4 | 2.502918 |
| Re1 | P5 | 2.462890 |
| Re1 | P7 | 2.450063 |
| Re1 | Cl3 | 2.316170 |
| Re1 | N8 | 1.913265 |
| H2 | C15 | 1.098086 |
| P4 | C15 | 1.825154 |
| P4 | C16 | 1.821382 |
| P4 | C14 | 1.816755 |
| P5 | C23 | 1.822058 |
| P5 | C22 | 1.814355 |
| P5 | C24 | 1.801439 |
| P6 | C30 | 1.831580 |
| P6 | C31 | 1.827753 |
| P6 | C32 | 1.827184 |
| P7 | C39 | 1.819002 |
| P7 | C38 | 1.818412 |
| P7 | C40 | 1.807960 |
| N8 | N9 | 1.153591 |
| N9 | B85 | 1.489901 |
| H10 | C15 | 1.096674 |
| H11 | C15 | 1.094583 |
| H12 | C17 | 1.089729 |
| H13 | C18 | 1.090600 |
| C14 | H84 | 1.097955 |
| C14 | H82 | 1.096496 |
| C14 | H83 | 1.096116 |
| C16 | C21 | 1.405730 |
| C16 | C17 | 1.404737 |
| C17 | C18 | 1.395698 |
| C18 | C19 | 1.397028 |
| C19 | C20 | 1.398360 |
| C19 | H46 | 1.090718 |
| C20 | C21 | 1.394673 |
| C20 | H47 | 1.090593 |
| C21 | H48 | 1.089007 |
| C22 | H49 | 1.099044 |
| C22 | H50 | 1.095401 |
| C22 | H51 | 1.093808 |
| C23 | H53 | 1.100379 |
| C23 | H54 | 1.095573 |
| C23 | H52 | 1.094155 |
| C24 | C29 | 1.403828 |
| C24 | C25 | 1.403473 |
| C25 | C26 | 1.395488 |
| C25 | H55 | 1.089716 |
| C26 | C27 | 1.397986 |
| C26 | H56 | 1.090376 |
| C27 | C28 | 1.398953 |
| C27 | H57 | 1.090683 |
| C28 | C29 | 1.391746 |
| C28 | H58 | 1.090520 |
| C29 | H59 | 1.091396 |
| C30 | H60 | 1.097741 |
| C30 | H62 | 1.094797 |
| C30 | H61 | 1.094390 |
| C31 | H63 | 1.097786 |
| C31 | H64 | 1.093146 |
| C31 | H65 | 1.091329 |
| C32 | C33 | 1.405467 |
| C32 | C37 | 1.403465 |
| C33 | C34 | 1.395371 |
| C33 | H66 | 1.088211 |
| C34 | C35 | 1.398288 |
| C34 | H67 | 1.090752 |
| C35 | C36 | 1.396595 |
| C35 | H68 | 1.090782 |
| C36 | C37 | 1.395794 |
| C36 | H69 | 1.090640 |
| C37 | H70 | 1.087734 |
| C38 | H72 | 1.099147 |
| C38 | H71 | 1.096921 |
| C38 | H73 | 1.090332 |
| C39 | H76 | 1.100016 |
| C39 | H74 | 1.095328 |
| C39 | H75 | 1.094336 |
| C40 | C41 | 1.405292 |
| C40 | C45 | 1.401004 |
| C41 | C42 | 1.393426 |
| C41 | H77 | 1.089528 |
| C42 | C43 | 1.398730 |
| C42 | H78 | 1.090468 |
| C43 | C44 | 1.395881 |
| C43 | H79 | 1.090682 |
| C44 | C45 | 1.394742 |
| C44 | H80 | 1.090222 |
| C45 | H81 | 1.087662 |
| B85 | I87 | 2.250306 |
| B85 | I86 | 2.249884 |
| B85 | I88 | 2.238690 |
Solvation input
| CPCM Dielectric | -0.20713364Eh |
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 | -4178.53798498 | Eh |
| Nuclear Repulsion | 9412.05357666 | Eh |
| Electronic Energy | -13590.59156164 | Eh |
| One Electron Energy | -24770.25077780 | Eh |
| Two Electron Energy | 11179.65921616 | Eh |
| Potential Energy | -7741.36263473 | Eh |
| Kinetic Energy | 3562.82464975 | Eh |
| Virial Ratio | 2.17281606 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -339.31574 | 335.26448 | -4.05125 |
| y | 462.62517 | -454.91839 | 7.70678 |
| z | 182.38937 | -180.75147 | 1.63790 |
| μ [Debye] | 22.51894 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4178.53798498 | Eh |
| CPCM Dielectric | -0.20713364 | Eh |
| Nuclear Repulsion | 9412.05357666 | Eh |
| Zero point vibrational energy | 0.67592856 | Eh |
| <S^2> | -0 | (expected value: 0) |
Report data
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