GENERAL INFO
| Title: | Cr_Tpm_3,5-Cl_ls |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492439 |
| 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 | 3 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N29 | 2.069803 |
| Cr1 | N17 | 2.067807 |
| Cr1 | N2 | 2.070063 |
| Cr1 | N16 | 2.069858 |
| Cr1 | N9 | 2.067869 |
| Cr1 | N28 | 2.070029 |
| N2 | N5 | 1.366666 |
| N2 | C3 | 1.338456 |
| C3 | Cl4 | 1.691911 |
| C3 | C6 | 1.400195 |
| N5 | C7 | 1.363571 |
| N5 | C8 | 1.440341 |
| C6 | C7 | 1.376777 |
| C6 | H45 | 1.076747 |
| C7 | Cl52 | 1.685504 |
| C8 | N22 | 1.440271 |
| C8 | H41 | 1.091669 |
| C8 | N23 | 1.439939 |
| N9 | C10 | 1.338564 |
| N9 | N12 | 1.367364 |
| C10 | Cl11 | 1.691896 |
| C10 | C13 | 1.400253 |
| N12 | C14 | 1.363382 |
| N12 | C15 | 1.439954 |
| C13 | H44 | 1.076742 |
| C13 | C14 | 1.376785 |
| C14 | Cl50 | 1.685660 |
| C15 | N35 | 1.440271 |
| C15 | H40 | 1.091669 |
| C15 | N34 | 1.440327 |
| N16 | N22 | 1.366726 |
| N16 | C18 | 1.338457 |
| N17 | C19 | 1.338570 |
| N17 | N23 | 1.367371 |
| C18 | Cl20 | 1.691917 |
| C18 | C24 | 1.400187 |
| C19 | C25 | 1.400251 |
| C19 | Cl21 | 1.691898 |
| N22 | C26 | 1.363603 |
| N23 | C27 | 1.363383 |
| C24 | H46 | 1.076748 |
| C24 | C26 | 1.376746 |
| C25 | C27 | 1.376784 |
| C25 | H43 | 1.076742 |
| C26 | Cl51 | 1.685505 |
| C27 | Cl53 | 1.685661 |
| N28 | C30 | 1.338458 |
| N28 | N34 | 1.366668 |
| N29 | N35 | 1.366731 |
| N29 | C31 | 1.338460 |
| C30 | Cl32 | 1.691909 |
| C30 | C36 | 1.400197 |
| C31 | C37 | 1.400184 |
| C31 | Cl33 | 1.691912 |
| N34 | C38 | 1.363574 |
| N35 | C39 | 1.363599 |
| C36 | C38 | 1.376775 |
| C36 | H42 | 1.076748 |
| C37 | C39 | 1.376745 |
| C37 | H47 | 1.076747 |
| C38 | Cl48 | 1.685508 |
| C39 | Cl49 | 1.685506 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -7981.75428847215517 | Eh |
| Nuclear Repulsion | 11787.19573351359941 | Eh |
| Electronic Energy | -19768.95002198575094 | Eh |
| One Electron Energy | -34413.74558321692166 | Eh |
| Two Electron Energy | 14644.79556123116890 | Eh |
| Potential Energy | -16002.75522852807808 | Eh |
| Kinetic Energy | 8021.00094005592291 | Eh |
| Virial Ratio | 1.99510701321729 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.000834306 | 0.000626941 | -0.000207365 |
| y | 0.000495729 | -0.000394266 | 0.000101464 |
| z | 0.000059411 | -0.000023187 | 0.000036224 |
| μ [Debye] | 0.000593972 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -7981.75428847 | Eh |
| Final Single Point Energy | -7989.9006854 | Eh |
| Nuclear Repulsion | 11787.19573351 | Eh |
| Zero point vibrational energy | 0.29322202 | Eh |
| <S^2> | 2.016 | (expected value: 2) |
| Total enthalpy | -7989.56547886 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.06947429 | Eh |
| Rotational entropy | 0.01848535 | Eh |
| Translational entropy | 0.02197332 | Eh |
| Final entropy | 0.11097026 | Eh |
| Final Gibbs free energy | -7989.67644911 | Eh |
Report data
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