GENERAL INFO
| Title: | Cr_Tpm_5-Cl_ls |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492397 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C20H14Cl6CrN12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N33 | 2.063589 |
| Cr1 | N19 | 2.068891 |
| Cr1 | N2 | 2.069070 |
| Cr1 | N18 | 2.063322 |
| Cr1 | N10 | 2.069008 |
| Cr1 | N32 | 2.069348 |
| N2 | N5 | 1.360469 |
| N2 | C3 | 1.339579 |
| C3 | Cl4 | 1.691930 |
| C3 | C6 | 1.402176 |
| N5 | C7 | 1.357229 |
| N5 | C9 | 1.443387 |
| C6 | C7 | 1.373411 |
| C6 | H48 | 1.076970 |
| C7 | H8 | 1.079576 |
| C9 | N24 | 1.442921 |
| C9 | H46 | 1.090011 |
| C9 | N25 | 1.443389 |
| N10 | C11 | 1.339462 |
| N10 | N13 | 1.360508 |
| C11 | Cl12 | 1.693494 |
| C11 | C14 | 1.402068 |
| N13 | C15 | 1.357274 |
| N13 | C17 | 1.443371 |
| C14 | H49 | 1.076968 |
| C14 | C15 | 1.373443 |
| C15 | H16 | 1.079584 |
| C17 | N39 | 1.442916 |
| C17 | H47 | 1.090012 |
| C17 | N38 | 1.443403 |
| N18 | N24 | 1.362563 |
| N18 | C20 | 1.339750 |
| N19 | C21 | 1.339595 |
| N19 | N25 | 1.360483 |
| C20 | Cl22 | 1.691892 |
| C20 | C26 | 1.402050 |
| C21 | C27 | 1.402152 |
| C21 | Cl23 | 1.691924 |
| N24 | C28 | 1.356199 |
| N25 | C29 | 1.357249 |
| C26 | H51 | 1.076944 |
| C26 | C28 | 1.373745 |
| C27 | C29 | 1.373420 |
| C27 | H52 | 1.076968 |
| C28 | H30 | 1.079717 |
| C29 | H31 | 1.079577 |
| N32 | C34 | 1.339461 |
| N32 | N38 | 1.360524 |
| N33 | N39 | 1.362599 |
| N33 | C35 | 1.339626 |
| C34 | Cl36 | 1.693504 |
| C34 | C40 | 1.402067 |
| C35 | C41 | 1.401966 |
| C35 | Cl37 | 1.693423 |
| N38 | C42 | 1.357237 |
| N39 | C43 | 1.356213 |
| C40 | C42 | 1.373440 |
| C40 | H50 | 1.076972 |
| C41 | C43 | 1.373769 |
| C41 | H53 | 1.076943 |
| C42 | H44 | 1.079583 |
| C43 | H45 | 1.079722 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5223.90877610565531 | Eh |
| Nuclear Repulsion | 8146.72811594008363 | Eh |
| Electronic Energy | -13370.63689204573893 | Eh |
| One Electron Energy | -23340.62021792119776 | Eh |
| Two Electron Energy | 9969.98332587545883 | Eh |
| Potential Energy | -10485.31964988397522 | Eh |
| Kinetic Energy | 5261.41087377831900 | Eh |
| Virial Ratio | 1.99287223549494 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.000199594 | 0.000336396 | 0.000136802 |
| y | -0.008267371 | 0.007073296 | -0.001194075 |
| z | -0.007360845 | 0.002407158 | -0.004953687 |
| μ [Debye] | 0.012956574 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -5223.90877611 | Eh |
| Final Single Point Energy | -5232.41712106 | Eh |
| Nuclear Repulsion | 8146.72811594 | Eh |
| Zero point vibrational energy | 0.35190748 | Eh |
| <S^2> | 2.019 | (expected value: 2) |
| Total enthalpy | -5232.03143259 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.05296549 | Eh |
| Rotational entropy | 0.01767487 | Eh |
| Translational entropy | 0.02160091 | Eh |
| Final entropy | 0.09327856 | Eh |
| Final Gibbs free energy | -5232.12471115 | Eh |
Report data
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