GENERAL INFO
| Title: | /electrochem frq_opt_bcl3_re_2_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4627 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BCl4N2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | P6 | 2.505348 |
| Re1 | P5 | 2.498942 |
| Re1 | P7 | 2.485806 |
| Re1 | Cl3 | 2.300214 |
| Re1 | N8 | 1.914982 |
| H2 | C15 | 1.098004 |
| P4 | C15 | 1.838325 |
| P4 | C16 | 1.834759 |
| P4 | C14 | 1.826282 |
| P5 | C23 | 1.821872 |
| P5 | C22 | 1.808139 |
| P5 | C24 | 1.803605 |
| P6 | C30 | 1.830526 |
| P6 | C32 | 1.830448 |
| P6 | C31 | 1.819824 |
| P7 | C38 | 1.824793 |
| P7 | C40 | 1.817651 |
| P7 | C39 | 1.812226 |
| N8 | N9 | 1.151636 |
| N9 | B85 | 1.589107 |
| H10 | C15 | 1.094034 |
| H11 | C15 | 1.097356 |
| H12 | C17 | 1.089764 |
| H13 | C18 | 1.090794 |
| C14 | H84 | 1.097665 |
| C14 | H82 | 1.094705 |
| C14 | H83 | 1.094393 |
| C16 | C21 | 1.405740 |
| C16 | C17 | 1.403112 |
| C17 | C18 | 1.397152 |
| C18 | C19 | 1.396213 |
| C19 | C20 | 1.397746 |
| C19 | H46 | 1.090776 |
| C20 | C21 | 1.395213 |
| C20 | H47 | 1.090777 |
| C21 | H48 | 1.089048 |
| C22 | H49 | 1.098806 |
| C22 | H50 | 1.095932 |
| C22 | H51 | 1.093205 |
| C23 | H53 | 1.099940 |
| C23 | H54 | 1.095324 |
| C23 | H52 | 1.094013 |
| C24 | C29 | 1.408421 |
| C24 | C25 | 1.407240 |
| C25 | C26 | 1.392278 |
| C25 | H55 | 1.088197 |
| C26 | C27 | 1.399022 |
| C26 | H56 | 1.090305 |
| C27 | C28 | 1.397525 |
| C27 | H57 | 1.090619 |
| C28 | C29 | 1.393030 |
| C28 | H58 | 1.089816 |
| C29 | H59 | 1.088576 |
| C30 | H60 | 1.097941 |
| C30 | H62 | 1.096132 |
| C30 | H61 | 1.093012 |
| C31 | H63 | 1.096953 |
| C31 | H64 | 1.096920 |
| C31 | H65 | 1.095072 |
| C32 | C33 | 1.404395 |
| C32 | C37 | 1.401372 |
| C33 | C34 | 1.394621 |
| C33 | H66 | 1.090277 |
| C34 | C35 | 1.397795 |
| C34 | H67 | 1.090825 |
| C35 | C36 | 1.395836 |
| C35 | H68 | 1.090812 |
| C36 | C37 | 1.396025 |
| C36 | H69 | 1.090611 |
| C37 | H70 | 1.088095 |
| C38 | H72 | 1.099668 |
| C38 | H73 | 1.095247 |
| C38 | H71 | 1.090608 |
| C39 | H76 | 1.099080 |
| C39 | H75 | 1.097462 |
| C39 | H74 | 1.093159 |
| C40 | C41 | 1.406326 |
| C40 | C45 | 1.405546 |
| C41 | C42 | 1.393220 |
| C41 | H77 | 1.086584 |
| C42 | C43 | 1.396313 |
| C42 | H78 | 1.090140 |
| C43 | C44 | 1.396891 |
| C43 | H79 | 1.090627 |
| C44 | C45 | 1.392687 |
| C44 | H80 | 1.090364 |
| C45 | H81 | 1.085070 |
| B85 | Cl86 | 1.844977 |
| B85 | Cl88 | 1.842197 |
| B85 | Cl87 | 1.835730 |
Solvation input
| CPCM Dielectric | -0.20559949Eh |
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 | -4665.79565186 | Eh |
| Nuclear Repulsion | 8655.41798778 | Eh |
| Electronic Energy | -13321.21363963 | Eh |
| One Electron Energy | -23613.20091684 | Eh |
| Two Electron Energy | 10291.98727721 | Eh |
| Potential Energy | -9266.92505694 | Eh |
| Kinetic Energy | 4601.12940508 | Eh |
| Virial Ratio | 2.01405443 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.37470 | 16.33471 | -1.03999 |
| y | -77.04345 | 81.42193 | 4.37848 |
| z | 34.67028 | -35.22925 | -0.55897 |
| μ [Debye] | 11.52674 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4665.79565186 | Eh |
| CPCM Dielectric | -0.20559949 | Eh |
| Nuclear Repulsion | 8655.41798778 | Eh |
| Zero point vibrational energy | 0.67891055 | Eh |
| <S^2> | 0 | (expected value: 0) |
Report data
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