GENERAL INFO
| Title: | /adducts frq_optTS_bcl3_re_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4646 |
| 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 | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.481811 |
| Re1 | P5 | 2.473363 |
| Re1 | P4 | 2.469427 |
| Re1 | P6 | 2.466345 |
| Re1 | P7 | 2.461455 |
| Re1 | N8 | 1.805674 |
| H2 | C15 | 1.098037 |
| P4 | C15 | 1.841533 |
| P4 | C16 | 1.838260 |
| P4 | C14 | 1.825184 |
| P5 | C22 | 1.838932 |
| P5 | C24 | 1.836602 |
| P5 | C23 | 1.829060 |
| P6 | C32 | 1.837497 |
| P6 | C30 | 1.836494 |
| P6 | C31 | 1.825549 |
| P7 | C39 | 1.842743 |
| P7 | C40 | 1.838047 |
| P7 | C38 | 1.830218 |
| N8 | N9 | 1.197110 |
| N9 | B85 | 1.498558 |
| H10 | C15 | 1.094279 |
| H11 | C15 | 1.097099 |
| H12 | C17 | 1.089305 |
| H13 | C18 | 1.091293 |
| C14 | H84 | 1.097946 |
| C14 | H82 | 1.097260 |
| C14 | H83 | 1.094577 |
| C16 | C21 | 1.404118 |
| C16 | C17 | 1.402467 |
| C17 | C18 | 1.397447 |
| C18 | C19 | 1.397214 |
| C19 | C20 | 1.398265 |
| C19 | H46 | 1.091118 |
| C20 | C21 | 1.395619 |
| C20 | H47 | 1.091336 |
| C21 | H48 | 1.091326 |
| C22 | H49 | 1.097905 |
| C22 | H50 | 1.097238 |
| C22 | H51 | 1.092946 |
| C23 | H53 | 1.098146 |
| C23 | H54 | 1.096261 |
| C23 | H52 | 1.095191 |
| C24 | C29 | 1.405814 |
| C24 | C25 | 1.401777 |
| C25 | C26 | 1.397900 |
| C25 | H55 | 1.090146 |
| C26 | C27 | 1.396765 |
| C26 | H56 | 1.091276 |
| C27 | C28 | 1.398563 |
| C27 | H57 | 1.091059 |
| C28 | C29 | 1.394788 |
| C28 | H58 | 1.091112 |
| C29 | H59 | 1.088922 |
| C30 | H60 | 1.097906 |
| C30 | H62 | 1.096779 |
| C30 | H61 | 1.093490 |
| C31 | H63 | 1.097231 |
| C31 | H64 | 1.096586 |
| C31 | H65 | 1.095173 |
| C32 | C33 | 1.403951 |
| C32 | C37 | 1.400462 |
| C33 | C34 | 1.395206 |
| C33 | H66 | 1.091298 |
| C34 | C35 | 1.398040 |
| C34 | H67 | 1.091490 |
| C35 | C36 | 1.396415 |
| C35 | H68 | 1.091197 |
| C36 | C37 | 1.396141 |
| C36 | H69 | 1.091077 |
| C37 | H70 | 1.088547 |
| C38 | H72 | 1.097857 |
| C38 | H73 | 1.095606 |
| C38 | H71 | 1.094591 |
| C39 | H75 | 1.098336 |
| C39 | H76 | 1.098158 |
| C39 | H74 | 1.095074 |
| C40 | C45 | 1.403636 |
| C40 | C41 | 1.400604 |
| C41 | C42 | 1.396331 |
| C41 | H77 | 1.089066 |
| C42 | C43 | 1.396603 |
| C42 | H78 | 1.091194 |
| C43 | C44 | 1.397779 |
| C43 | H79 | 1.091175 |
| C44 | C45 | 1.395066 |
| C44 | H80 | 1.091291 |
| C45 | H81 | 1.090131 |
| B85 | Cl86 | 1.892700 |
| B85 | Cl88 | 1.888178 |
| B85 | Cl87 | 1.876076 |
Solvation input
| CPCM Dielectric | -0.03661576Eh |
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 | -4666.21724787 | Eh |
| Nuclear Repulsion | 8636.60350860 | Eh |
| Electronic Energy | -13302.82075647 | Eh |
| One Electron Energy | -23662.99884340 | Eh |
| Two Electron Energy | 10360.17808693 | Eh |
| Potential Energy | -9267.86300984 | Eh |
| Kinetic Energy | 4601.64576197 | Eh |
| Virial Ratio | 2.01403226 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.36072 | 20.85087 | -2.50986 |
| y | -51.93126 | 56.90202 | 4.97076 |
| z | 38.68395 | -38.77674 | -0.09278 |
| μ [Debye] | 14.15590 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4666.21724787 | Eh |
| CPCM Dielectric | -0.03661576 | Eh |
| Nuclear Repulsion | 8636.6035086 | Eh |
| Zero point vibrational energy | 0.67613696 | Eh |
Report data
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