GENERAL INFO
| Title: | Cr_Tpm_4-OH_hs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492409 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C20H20CrN12O6 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N18 | 2.087667 |
| Cr1 | N10 | 2.085888 |
| Cr1 | N19 | 2.090340 |
| Cr1 | N33 | 2.094863 |
| N2 | C3 | 1.330575 |
| N2 | N5 | 1.351055 |
| C3 | C6 | 1.411606 |
| C3 | H4 | 1.079794 |
| N5 | C7 | 1.372881 |
| N5 | C9 | 1.440075 |
| C6 | C7 | 1.381089 |
| C6 | O57 | 1.338962 |
| C7 | H8 | 1.078982 |
| C9 | H46 | 1.089390 |
| C9 | N25 | 1.443991 |
| C9 | N24 | 1.454344 |
| N10 | C11 | 1.336009 |
| N10 | N13 | 1.348741 |
| C11 | H12 | 1.079116 |
| C11 | C14 | 1.405252 |
| N13 | C15 | 1.365133 |
| N13 | C17 | 1.448039 |
| C14 | O50 | 1.337487 |
| C14 | C15 | 1.384839 |
| C15 | H16 | 1.078676 |
| C17 | N38 | 1.439635 |
| C17 | N39 | 1.450463 |
| C17 | H47 | 1.088851 |
| N18 | N24 | 1.347417 |
| N18 | C20 | 1.341899 |
| N19 | N25 | 1.348943 |
| N19 | C21 | 1.335093 |
| C20 | H22 | 1.079890 |
| C20 | C26 | 1.405142 |
| C21 | H23 | 1.079115 |
| C21 | C27 | 1.405719 |
| N24 | C28 | 1.359188 |
| N25 | C29 | 1.365402 |
| C26 | C28 | 1.385057 |
| C26 | O48 | 1.337948 |
| C27 | O56 | 1.337810 |
| C27 | C29 | 1.384467 |
| C28 | H30 | 1.078233 |
| C29 | H31 | 1.078655 |
| N32 | C34 | 1.330899 |
| N32 | N38 | 1.347231 |
| N33 | C35 | 1.340632 |
| N33 | N39 | 1.347326 |
| C34 | H36 | 1.079619 |
| C34 | C40 | 1.410505 |
| C35 | H37 | 1.079911 |
| C35 | C41 | 1.405832 |
| N38 | C42 | 1.371035 |
| N39 | C43 | 1.360017 |
| C40 | C42 | 1.382069 |
| C40 | O52 | 1.339341 |
| C41 | O54 | 1.338136 |
| C41 | C43 | 1.384769 |
| C42 | H44 | 1.078883 |
| C43 | H45 | 1.078194 |
| O48 | H49 | 0.965309 |
| O50 | H51 | 0.965758 |
| O52 | H53 | 0.965520 |
| O54 | H55 | 0.965302 |
| O56 | H59 | 0.965756 |
| O57 | H58 | 0.965592 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2925.89038469998741 | Eh |
| Nuclear Repulsion | 5301.10430050275863 | Eh |
| Electronic Energy | -8226.99468520274604 | Eh |
| One Electron Energy | -14497.55204720015536 | Eh |
| Two Electron Energy | 6270.55736199740841 | Eh |
| Potential Energy | -5839.60327980881630 | Eh |
| Kinetic Energy | 2913.71289510882843 | Eh |
| Virial Ratio | 2.00417937182884 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.335263251 | 0.212693338 | -0.122569913 |
| y | 0.262236526 | -0.193825501 | 0.068411025 |
| z | -0.140620890 | 0.065631024 | -0.074989866 |
| μ [Debye] | 0.404512853 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -2925.8903847 | Eh |
| Final Single Point Energy | -2926.21167117 | Eh |
| Nuclear Repulsion | 5301.1043005 | Eh |
| Zero point vibrational energy | 0.43120651 | Eh |
| <S^2> | 6.018 | (expected value: 6) |
| Total enthalpy | -2925.74448108 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.05786545 | Eh |
| Rotational entropy | 0.01775644 | Eh |
| Translational entropy | 0.02135217 | Eh |
| Final entropy | 0.09849367 | Eh |
| Final Gibbs free energy | -2925.84297475 | Eh |
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