GENERAL INFO
| Title: | Cr_Tpm_4-NO2_hs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492420 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C20H14CrN18O12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N10 | 2.098154 |
| Cr1 | N17 | 2.098793 |
| Cr1 | N18 | 2.098678 |
| Cr1 | N32 | 2.099420 |
| N2 | C3 | 1.327859 |
| N2 | N5 | 1.364119 |
| C3 | H4 | 1.079748 |
| C3 | C6 | 1.401841 |
| N5 | C7 | 1.356919 |
| N5 | C9 | 1.441968 |
| C6 | C7 | 1.373413 |
| C6 | N53 | 1.450981 |
| C7 | H8 | 1.079969 |
| C9 | N24 | 1.452341 |
| C9 | N23 | 1.452732 |
| C9 | H46 | 1.089571 |
| N10 | C11 | 1.332271 |
| N10 | N13 | 1.366343 |
| C11 | H12 | 1.079525 |
| C11 | C56 | 1.396187 |
| N13 | C16 | 1.452840 |
| N13 | C14 | 1.352457 |
| C14 | C56 | 1.375766 |
| C14 | H15 | 1.080063 |
| C16 | N38 | 1.452116 |
| C16 | H45 | 1.089570 |
| C16 | N37 | 1.442150 |
| N17 | N23 | 1.366093 |
| N17 | C19 | 1.332386 |
| N18 | N24 | 1.366326 |
| N18 | C20 | 1.332134 |
| C19 | C25 | 1.396174 |
| C19 | H21 | 1.079542 |
| C20 | H22 | 1.079531 |
| C20 | C26 | 1.396268 |
| N23 | C27 | 1.352531 |
| N24 | C28 | 1.352504 |
| C25 | C27 | 1.375782 |
| C25 | N57 | 1.452492 |
| C26 | N63 | 1.452282 |
| C26 | C28 | 1.375731 |
| C27 | H29 | 1.080056 |
| C28 | H30 | 1.080054 |
| N31 | C33 | 1.327963 |
| N31 | N37 | 1.364105 |
| N32 | N38 | 1.366115 |
| N32 | C34 | 1.332155 |
| C33 | C39 | 1.401778 |
| C33 | H35 | 1.079779 |
| C34 | C40 | 1.396265 |
| C34 | H36 | 1.079503 |
| N37 | C41 | 1.356815 |
| N38 | C42 | 1.352595 |
| C39 | N47 | 1.451032 |
| C39 | C41 | 1.373488 |
| C40 | N50 | 1.452462 |
| C40 | C42 | 1.375751 |
| C41 | H43 | 1.079978 |
| C42 | H44 | 1.080046 |
| N47 | O48 | 1.217547 |
| N47 | O49 | 1.216508 |
| N50 | O52 | 1.217204 |
| N50 | O51 | 1.215354 |
| N53 | O54 | 1.217602 |
| N53 | O55 | 1.216487 |
| C56 | N60 | 1.452324 |
| N57 | O58 | 1.215364 |
| N57 | O59 | 1.217167 |
| N60 | O62 | 1.215412 |
| N60 | O61 | 1.217163 |
| N63 | O65 | 1.215419 |
| N63 | O64 | 1.217177 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3700.78050687842187 | Eh |
| Nuclear Repulsion | 7988.29974515798767 | Eh |
| Electronic Energy | -11689.08025203641046 | Eh |
| One Electron Energy | -20891.04841537247557 | Eh |
| Two Electron Energy | 9201.96816333606512 | Eh |
| Potential Energy | -7398.39959786651161 | Eh |
| Kinetic Energy | 3697.61909098809019 | Eh |
| Virial Ratio | 2.00085498690172 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.039731491 | -0.024645084 | 0.015086407 |
| y | 0.002034788 | -0.015788783 | -0.013753995 |
| z | 0.004346196 | -0.012333198 | -0.007987002 |
| μ [Debye] | 0.055720726 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -3700.78050688 | Eh |
| Final Single Point Energy | -3701.81959975 | Eh |
| Nuclear Repulsion | 7988.29974516 | Eh |
| Zero point vibrational energy | 0.41983877 | Eh |
| <S^2> | 6.018 | (expected value: 6) |
| Total enthalpy | -3701.35557523 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.07520053 | Eh |
| Rotational entropy | 0.01865006 | Eh |
| Translational entropy | 0.02172573 | Eh |
| Final entropy | 0.11709592 | Eh |
| Final Gibbs free energy | -3701.47267115 | Eh |
Report data
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