GENERAL INFO
| Title: | Cr_Tpm_3,5-Cl_hs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492438 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C20H8Cl12CrN12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N28 | 2.116288 |
| Cr1 | N16 | 2.116327 |
| Cr1 | N15 | 2.115053 |
| Cr1 | N9 | 2.115905 |
| N2 | C3 | 1.328051 |
| N2 | N5 | 1.359300 |
| C3 | C6 | 1.404505 |
| C3 | Cl4 | 1.695601 |
| N5 | C8 | 1.438014 |
| N5 | C7 | 1.368448 |
| C6 | C7 | 1.375758 |
| C6 | H44 | 1.076854 |
| C7 | Cl52 | 1.688273 |
| C8 | N22 | 1.444905 |
| C8 | H40 | 1.091769 |
| C8 | N21 | 1.445109 |
| N9 | C10 | 1.336746 |
| N9 | N12 | 1.367218 |
| C10 | Cl11 | 1.691013 |
| C10 | C41 | 1.399406 |
| N12 | C13 | 1.365083 |
| N12 | C14 | 1.445190 |
| C13 | Cl50 | 1.685277 |
| C13 | C41 | 1.375993 |
| C14 | N33 | 1.437875 |
| C14 | N34 | 1.444951 |
| C14 | H39 | 1.091789 |
| N15 | N21 | 1.367245 |
| N15 | C17 | 1.336763 |
| N16 | C18 | 1.336681 |
| N16 | N22 | 1.367302 |
| C17 | C23 | 1.399377 |
| C17 | Cl19 | 1.690941 |
| C18 | C24 | 1.399439 |
| C18 | Cl20 | 1.690926 |
| N21 | C25 | 1.365044 |
| N22 | C26 | 1.365104 |
| C23 | H43 | 1.076684 |
| C23 | C25 | 1.375986 |
| C24 | H47 | 1.076679 |
| C24 | C26 | 1.375952 |
| C25 | Cl51 | 1.685267 |
| C26 | Cl53 | 1.685288 |
| N27 | C29 | 1.328040 |
| N27 | N33 | 1.359334 |
| N28 | N34 | 1.367286 |
| N28 | C30 | 1.336713 |
| C29 | Cl31 | 1.695588 |
| C29 | C35 | 1.404535 |
| C30 | C36 | 1.399419 |
| C30 | Cl32 | 1.690957 |
| N33 | C37 | 1.368474 |
| N34 | C38 | 1.365093 |
| C35 | C37 | 1.375734 |
| C35 | H42 | 1.076848 |
| C36 | H45 | 1.076677 |
| C36 | C38 | 1.375944 |
| C37 | Cl48 | 1.688295 |
| C38 | Cl49 | 1.685285 |
| C41 | H46 | 1.076677 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -7981.75472527575948 | Eh |
| Nuclear Repulsion | 11452.31720332841905 | Eh |
| Electronic Energy | -19434.07192860417854 | Eh |
| One Electron Energy | -33745.55923911985883 | Eh |
| Two Electron Energy | 14311.48731051568029 | Eh |
| Potential Energy | -16002.83164590776687 | Eh |
| Kinetic Energy | 8021.07692063200739 | Eh |
| Virial Ratio | 1.99509764140834 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.007777099 | 0.003466586 | -0.004310513 |
| y | 0.013216169 | -0.007719768 | 0.005496401 |
| z | -0.001650521 | 0.002954956 | 0.001304435 |
| μ [Debye] | 0.018061527 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -7981.75472528 | Eh |
| Final Single Point Energy | -7989.89984409 | Eh |
| Nuclear Repulsion | 11452.31720333 | Eh |
| Zero point vibrational energy | 0.29206636 | Eh |
| <S^2> | 6.017 | (expected value: 6) |
| Total enthalpy | -7989.56471096 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.07269514 | Eh |
| Rotational entropy | 0.01855609 | Eh |
| Translational entropy | 0.02197332 | Eh |
| Final entropy | 0.11474416 | Eh |
| Final Gibbs free energy | -7989.67945511 | Eh |
Report data
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