GENERAL INFO
| Title: | /electrochem frq_opt_bcl3_re_-1_2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4629 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BCl4N2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.596592 |
| Re1 | P4 | 2.454034 |
| Re1 | P5 | 2.446755 |
| Re1 | P7 | 2.425187 |
| Re1 | P6 | 2.404749 |
| Re1 | N8 | 1.883736 |
| H2 | C15 | 1.098411 |
| P4 | C15 | 1.849888 |
| P4 | C16 | 1.845636 |
| P4 | C14 | 1.835401 |
| P5 | C22 | 1.844636 |
| P5 | C24 | 1.842336 |
| P5 | C23 | 1.836021 |
| P6 | C30 | 1.848284 |
| P6 | C32 | 1.846961 |
| P6 | C31 | 1.838425 |
| P7 | C39 | 1.849476 |
| P7 | C40 | 1.845221 |
| P7 | C38 | 1.838438 |
| N8 | N9 | 1.242206 |
| N9 | B85 | 1.485110 |
| H10 | C15 | 1.095261 |
| H11 | C15 | 1.097581 |
| H12 | C17 | 1.089654 |
| H13 | C18 | 1.091675 |
| C14 | H84 | 1.098337 |
| C14 | H82 | 1.097430 |
| C14 | H83 | 1.095055 |
| C16 | C21 | 1.405002 |
| C16 | C17 | 1.403384 |
| C17 | C18 | 1.397810 |
| C18 | C19 | 1.397840 |
| C19 | C20 | 1.398569 |
| C19 | H46 | 1.091333 |
| C20 | C21 | 1.395896 |
| C20 | H47 | 1.091843 |
| C21 | H48 | 1.092820 |
| C22 | H49 | 1.098354 |
| C22 | H50 | 1.097903 |
| C22 | H51 | 1.093516 |
| C23 | H53 | 1.098652 |
| C23 | H54 | 1.096264 |
| C23 | H52 | 1.095852 |
| C24 | C29 | 1.405704 |
| C24 | C25 | 1.402033 |
| C25 | C26 | 1.398453 |
| C25 | H55 | 1.090500 |
| C26 | C27 | 1.397148 |
| C26 | H56 | 1.091636 |
| C27 | C28 | 1.398845 |
| C27 | H57 | 1.091308 |
| C28 | C29 | 1.394942 |
| C28 | H58 | 1.091401 |
| C29 | H59 | 1.088955 |
| C30 | H60 | 1.098593 |
| C30 | H62 | 1.097141 |
| C30 | H61 | 1.094214 |
| C31 | H63 | 1.098467 |
| C31 | H64 | 1.096279 |
| C31 | H65 | 1.095302 |
| C32 | C33 | 1.403935 |
| C32 | C37 | 1.400321 |
| C33 | C34 | 1.395530 |
| C33 | H66 | 1.092823 |
| C34 | C35 | 1.398365 |
| C34 | H67 | 1.091985 |
| C35 | C36 | 1.396696 |
| C35 | H68 | 1.091509 |
| C36 | C37 | 1.396800 |
| C36 | H69 | 1.091506 |
| C37 | H70 | 1.088824 |
| C38 | H72 | 1.098413 |
| C38 | H73 | 1.096062 |
| C38 | H71 | 1.094594 |
| C39 | H75 | 1.098581 |
| C39 | H76 | 1.098558 |
| C39 | H74 | 1.095605 |
| C40 | C45 | 1.403523 |
| C40 | C41 | 1.400573 |
| C41 | C42 | 1.397118 |
| C41 | H77 | 1.089361 |
| C42 | C43 | 1.396819 |
| C42 | H78 | 1.091662 |
| C43 | C44 | 1.398295 |
| C43 | H79 | 1.091591 |
| C44 | C45 | 1.395193 |
| C44 | H80 | 1.092041 |
| C45 | H81 | 1.095440 |
| B85 | Cl88 | 1.918880 |
| B85 | Cl86 | 1.915513 |
| B85 | Cl87 | 1.894915 |
Solvation input
| CPCM Dielectric | -0.08580089Eh |
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 | -4666.29164198 | Eh |
| Nuclear Repulsion | 8626.11176733 | Eh |
| Electronic Energy | -13292.40340931 | Eh |
| One Electron Energy | -23685.74657040 | Eh |
| Two Electron Energy | 10393.34316108 | Eh |
| Potential Energy | -9268.06043088 | Eh |
| Kinetic Energy | 4601.76878890 | Eh |
| Virial Ratio | 2.01402132 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.73002 | 20.27578 | -2.45424 |
| y | -55.22467 | 60.60609 | 5.38142 |
| z | 39.20196 | -39.26453 | -0.06257 |
| μ [Debye] | 15.03466 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4666.29164198 | Eh |
| CPCM Dielectric | -0.08580089 | Eh |
| Nuclear Repulsion | 8626.11176733 | Eh |
| Zero point vibrational energy | 0.67224948 | Eh |
| <S^2> | 0.754 | (expected value: 0.75) |
Report data
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