GENERAL INFO
| Title: | Cr_Tpm_4-COOH_hs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492413 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C26H20CrN12O12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N19 | 2.095705 |
| Cr1 | N33 | 2.092161 |
| Cr1 | N10 | 2.095110 |
| Cr1 | N18 | 2.093690 |
| N2 | N5 | 1.361613 |
| N2 | C3 | 1.326177 |
| C3 | H4 | 1.080242 |
| C3 | C6 | 1.408520 |
| N5 | C7 | 1.358413 |
| N5 | C9 | 1.441111 |
| C6 | C68 | 1.474541 |
| C6 | C7 | 1.378197 |
| C7 | H8 | 1.079686 |
| C9 | H46 | 1.089341 |
| C9 | N24 | 1.450652 |
| C9 | N25 | 1.450961 |
| N10 | C11 | 1.333197 |
| N10 | N13 | 1.363897 |
| C11 | H12 | 1.079588 |
| C11 | C14 | 1.403159 |
| N13 | C15 | 1.350575 |
| N13 | C17 | 1.450216 |
| C14 | C15 | 1.380202 |
| C14 | C64 | 1.476995 |
| C15 | H16 | 1.080108 |
| C17 | N39 | 1.450446 |
| C17 | H47 | 1.089330 |
| C17 | N38 | 1.441138 |
| N18 | N24 | 1.363861 |
| N18 | C20 | 1.330281 |
| N19 | N25 | 1.364022 |
| N19 | C21 | 1.333152 |
| C20 | C26 | 1.402714 |
| C20 | H22 | 1.080003 |
| C21 | H23 | 1.079615 |
| C21 | C27 | 1.403264 |
| N24 | C28 | 1.353816 |
| N25 | C29 | 1.350568 |
| C26 | C28 | 1.380626 |
| C26 | C48 | 1.476255 |
| C27 | C60 | 1.477016 |
| C27 | C29 | 1.380226 |
| C28 | H30 | 1.079596 |
| C29 | H31 | 1.080067 |
| N32 | C34 | 1.328657 |
| N32 | N38 | 1.361820 |
| N33 | N39 | 1.363545 |
| N33 | C35 | 1.330472 |
| C34 | H36 | 1.079899 |
| C34 | C40 | 1.408985 |
| C35 | C41 | 1.402519 |
| C35 | H37 | 1.079934 |
| N38 | C42 | 1.354934 |
| N39 | C43 | 1.353779 |
| C40 | C42 | 1.377820 |
| C40 | C52 | 1.475291 |
| C41 | C56 | 1.476373 |
| C41 | C43 | 1.380671 |
| C42 | H44 | 1.080093 |
| C43 | H45 | 1.079633 |
| C48 | O50 | 1.341048 |
| C48 | O49 | 1.202218 |
| O50 | H51 | 0.973251 |
| C52 | O53 | 1.202167 |
| C52 | O54 | 1.343866 |
| O54 | H55 | 0.973033 |
| C56 | O58 | 1.340734 |
| C56 | O57 | 1.202228 |
| O58 | H59 | 0.973193 |
| C60 | O62 | 1.342602 |
| C60 | O61 | 1.201288 |
| O62 | H63 | 0.973321 |
| C64 | O66 | 1.342660 |
| C64 | O65 | 1.201165 |
| O66 | H67 | 0.973330 |
| C68 | O69 | 1.202519 |
| C68 | O70 | 1.343268 |
| O70 | H71 | 0.973042 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3606.19583446867728 | Eh |
| Nuclear Repulsion | 7801.40977079617005 | Eh |
| Electronic Energy | -11407.60560526484733 | Eh |
| One Electron Energy | -20404.71692293952219 | Eh |
| Two Electron Energy | 8997.11131767467486 | Eh |
| Potential Energy | -7200.82147079991319 | Eh |
| Kinetic Energy | 3594.62563633123591 | Eh |
| Virial Ratio | 2.00321874912939 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.174359840 | 0.046952004 | -0.127407836 |
| y | -0.382703855 | 0.146829848 | -0.235874008 |
| z | 1.822564224 | -0.697458197 | 1.125106027 |
| μ [Debye] | 2.939853804 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -3606.19583447 | Eh |
| Final Single Point Energy | -3606.33263805 | Eh |
| Nuclear Repulsion | 7801.4097708 | Eh |
| Zero point vibrational energy | 0.49537976 | Eh |
| <S^2> | 6.017 | (expected value: 6) |
| Total enthalpy | -3605.79138331 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.07799688 | Eh |
| Rotational entropy | 0.01866563 | Eh |
| Translational entropy | 0.0217145 | Eh |
| Final entropy | 0.11989661 | Eh |
| Final Gibbs free energy | -3605.91127992 | Eh |
Report data
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