GENERAL INFO
| Title: | /adducts frq_opt_bi3_re_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4659 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44BClI3N2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | P5 | 2.482227 |
| Re1 | Cl3 | 2.470989 |
| Re1 | P7 | 2.469596 |
| Re1 | P6 | 2.468598 |
| Re1 | P4 | 2.462449 |
| Re1 | N8 | 1.803821 |
| H2 | C15 | 1.097990 |
| P4 | C15 | 1.841119 |
| P4 | C16 | 1.834701 |
| P4 | C14 | 1.825997 |
| P5 | C22 | 1.839633 |
| P5 | C24 | 1.837268 |
| P5 | C23 | 1.828573 |
| P6 | C30 | 1.836488 |
| P6 | C32 | 1.836426 |
| P6 | C31 | 1.825827 |
| P7 | C39 | 1.842624 |
| P7 | C40 | 1.836193 |
| P7 | C38 | 1.829395 |
| N8 | N9 | 1.192921 |
| N9 | B85 | 1.437263 |
| H10 | C15 | 1.093998 |
| H11 | C15 | 1.097187 |
| H12 | C17 | 1.089246 |
| H13 | C18 | 1.091274 |
| C14 | H82 | 1.098657 |
| C14 | H84 | 1.097947 |
| C14 | H83 | 1.094614 |
| C16 | C21 | 1.404130 |
| C16 | C17 | 1.401998 |
| C17 | C18 | 1.397409 |
| C18 | C19 | 1.397222 |
| C19 | C20 | 1.398693 |
| C19 | H46 | 1.091076 |
| C20 | C21 | 1.395279 |
| C20 | H47 | 1.091254 |
| C21 | H48 | 1.091799 |
| C22 | H50 | 1.097920 |
| C22 | H49 | 1.097729 |
| C22 | H51 | 1.092588 |
| C23 | H53 | 1.098130 |
| C23 | H54 | 1.095817 |
| C23 | H52 | 1.095190 |
| C24 | C29 | 1.404992 |
| C24 | C25 | 1.401802 |
| C25 | C26 | 1.397923 |
| C25 | H55 | 1.090146 |
| C26 | C27 | 1.396690 |
| C26 | H56 | 1.091267 |
| C27 | C28 | 1.398204 |
| C27 | H57 | 1.091042 |
| C28 | C29 | 1.394519 |
| C28 | H58 | 1.090981 |
| C29 | H59 | 1.089457 |
| C30 | H60 | 1.097851 |
| C30 | H62 | 1.096891 |
| C30 | H61 | 1.093484 |
| C31 | H63 | 1.097292 |
| C31 | H64 | 1.096705 |
| C31 | H65 | 1.095285 |
| C32 | C33 | 1.403796 |
| C32 | C37 | 1.400353 |
| C33 | C34 | 1.395217 |
| C33 | H66 | 1.091484 |
| C34 | C35 | 1.398088 |
| C34 | H67 | 1.091466 |
| C35 | C36 | 1.396465 |
| C35 | H68 | 1.091172 |
| C36 | C37 | 1.396074 |
| C36 | H69 | 1.091039 |
| C37 | H70 | 1.088621 |
| C38 | H72 | 1.097722 |
| C38 | H73 | 1.095251 |
| C38 | H71 | 1.095129 |
| C39 | H75 | 1.098666 |
| C39 | H76 | 1.098258 |
| C39 | H74 | 1.094595 |
| C40 | C45 | 1.403183 |
| C40 | C41 | 1.400347 |
| C41 | C42 | 1.396341 |
| C41 | H77 | 1.089225 |
| C42 | C43 | 1.396851 |
| C42 | H78 | 1.091172 |
| C43 | C44 | 1.397769 |
| C43 | H79 | 1.091152 |
| C44 | C45 | 1.394655 |
| C44 | H80 | 1.091218 |
| C45 | H81 | 1.089153 |
| B85 | I86 | 2.306252 |
| B85 | I88 | 2.299030 |
| B85 | I87 | 2.277333 |
Solvation input
| CPCM Dielectric | -0.03513095Eh |
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 | -4178.95482561 | Eh |
| Nuclear Repulsion | 9395.03722911 | Eh |
| Electronic Energy | -13573.99205472 | Eh |
| One Electron Energy | -24826.45663267 | Eh |
| Two Electron Energy | 11252.46457795 | Eh |
| Potential Energy | -7742.26124847 | Eh |
| Kinetic Energy | 3563.30642287 | Eh |
| Virial Ratio | 2.17277448 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -299.42420 | 296.77418 | -2.65002 |
| y | 496.13439 | -490.37769 | 5.75670 |
| z | 45.54304 | -45.74959 | -0.20655 |
| μ [Debye] | 16.11686 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4178.95482561 | Eh |
| CPCM Dielectric | -0.03513095 | Eh |
| Nuclear Repulsion | 9395.03722911 | Eh |
| Zero point vibrational energy | 0.67454419 | Eh |
Report data
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