GENERAL INFO
| Title: | /electrochem frq_opt_re_1_2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4607 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C32H44ClN2P4Re |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | P5 | 2.482798 |
| Re1 | P7 | 2.473601 |
| Re1 | P4 | 2.457339 |
| Re1 | P6 | 2.454146 |
| Re1 | Cl3 | 2.389606 |
| Re1 | N8 | 1.939955 |
| H2 | C15 | 1.097903 |
| P4 | C15 | 1.843130 |
| P4 | C16 | 1.842945 |
| P4 | C14 | 1.831400 |
| P5 | C24 | 1.832207 |
| P5 | C22 | 1.830611 |
| P5 | C23 | 1.826986 |
| P6 | C32 | 1.839807 |
| P6 | C30 | 1.839175 |
| P6 | C31 | 1.827232 |
| P7 | C39 | 1.837668 |
| P7 | C40 | 1.831485 |
| P7 | C38 | 1.829022 |
| N8 | N9 | 1.138775 |
| H10 | C15 | 1.095359 |
| H11 | C15 | 1.097173 |
| H12 | C17 | 1.089845 |
| H13 | C18 | 1.091200 |
| C14 | H84 | 1.097611 |
| C14 | H82 | 1.096793 |
| C14 | H83 | 1.095671 |
| C16 | C21 | 1.405324 |
| C16 | C17 | 1.403073 |
| C17 | C18 | 1.397842 |
| C18 | C19 | 1.396496 |
| C19 | C20 | 1.397977 |
| C19 | H46 | 1.091020 |
| C20 | C21 | 1.395691 |
| C20 | H47 | 1.091223 |
| C21 | H48 | 1.089859 |
| C22 | H49 | 1.097792 |
| C22 | H50 | 1.096656 |
| C22 | H51 | 1.094183 |
| C23 | H53 | 1.098114 |
| C23 | H54 | 1.096140 |
| C23 | H52 | 1.095856 |
| C24 | C29 | 1.406103 |
| C24 | C25 | 1.402150 |
| C25 | C26 | 1.397252 |
| C25 | H55 | 1.089929 |
| C26 | C27 | 1.396528 |
| C26 | H56 | 1.091002 |
| C27 | C28 | 1.398355 |
| C27 | H57 | 1.090884 |
| C28 | C29 | 1.394971 |
| C28 | H58 | 1.090972 |
| C29 | H59 | 1.089640 |
| C30 | H60 | 1.098093 |
| C30 | H62 | 1.096435 |
| C30 | H61 | 1.094199 |
| C31 | H63 | 1.097693 |
| C31 | H64 | 1.096354 |
| C31 | H65 | 1.094401 |
| C32 | C33 | 1.404269 |
| C32 | C37 | 1.400996 |
| C33 | C34 | 1.395195 |
| C33 | H66 | 1.090745 |
| C34 | C35 | 1.397743 |
| C34 | H67 | 1.091373 |
| C35 | C36 | 1.396183 |
| C35 | H68 | 1.091120 |
| C36 | C37 | 1.396358 |
| C36 | H69 | 1.091045 |
| C37 | H70 | 1.088528 |
| C38 | H72 | 1.098007 |
| C38 | H73 | 1.095709 |
| C38 | H71 | 1.093940 |
| C39 | H76 | 1.097983 |
| C39 | H75 | 1.097480 |
| C39 | H74 | 1.095006 |
| C40 | C45 | 1.403264 |
| C40 | C41 | 1.400700 |
| C41 | C42 | 1.396083 |
| C41 | H77 | 1.088748 |
| C42 | C43 | 1.396256 |
| C42 | H78 | 1.090915 |
| C43 | C44 | 1.397634 |
| C43 | H79 | 1.090988 |
| C44 | C45 | 1.394778 |
| C44 | H80 | 1.091124 |
| C45 | H81 | 1.089500 |
Solvation input
| CPCM Dielectric | -0.06143773Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3260.26632026 | Eh |
| Nuclear Repulsion | 6705.33032112 | Eh |
| Electronic Energy | -9965.59664138 | Eh |
| One Electron Energy | -17825.40439758 | Eh |
| Two Electron Energy | 7859.80775620 | Eh |
| Potential Energy | -6458.32342402 | Eh |
| Kinetic Energy | 3198.05710375 | Eh |
| Virial Ratio | 2.01945219 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.98526 | 44.65222 | 0.66697 |
| y | -18.53770 | 17.92487 | -0.61283 |
| z | 43.30107 | -43.61707 | -0.31601 |
| μ [Debye] | 2.43835 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3260.26632026 | Eh |
| CPCM Dielectric | -0.06143773 | Eh |
| Nuclear Repulsion | 6705.33032112 | Eh |
| Zero point vibrational energy | 0.66750531 | Eh |
| <S^2> | 0.754 | (expected value: 0.75) |
Report data
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