GENERAL INFO
| Title: | Cr_Tpm_4-NH2_ls |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492385 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C20H26CrN18 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N19 | 2.044766 |
| Cr1 | N32 | 2.047951 |
| Cr1 | N2 | 2.051855 |
| Cr1 | N10 | 2.046066 |
| Cr1 | N18 | 2.048115 |
| Cr1 | N31 | 2.049785 |
| N2 | N5 | 1.346874 |
| N2 | C3 | 1.339054 |
| C3 | H4 | 1.079573 |
| C3 | C6 | 1.411251 |
| N5 | C7 | 1.364066 |
| N5 | C9 | 1.446646 |
| C6 | N48 | 1.371162 |
| C6 | C7 | 1.390285 |
| C7 | H8 | 1.078510 |
| C9 | H45 | 1.088590 |
| C9 | N24 | 1.442860 |
| C9 | N25 | 1.441386 |
| N10 | C11 | 1.340637 |
| N10 | N13 | 1.346457 |
| C11 | H12 | 1.079343 |
| C11 | C14 | 1.412230 |
| N13 | C15 | 1.369378 |
| N13 | C17 | 1.441837 |
| C14 | C15 | 1.388178 |
| C14 | N63 | 1.371919 |
| C15 | H16 | 1.078072 |
| C17 | N38 | 1.443315 |
| C17 | H46 | 1.088636 |
| C17 | N37 | 1.446316 |
| N18 | N24 | 1.345689 |
| N18 | C20 | 1.340342 |
| N19 | N25 | 1.346447 |
| N19 | C21 | 1.340624 |
| C20 | C47 | 1.412157 |
| C20 | H22 | 1.079343 |
| C21 | H23 | 1.079313 |
| C21 | C26 | 1.412325 |
| N24 | C27 | 1.368331 |
| N25 | C28 | 1.369412 |
| C26 | N51 | 1.372886 |
| C26 | C28 | 1.387623 |
| C27 | H29 | 1.078124 |
| C27 | C47 | 1.388231 |
| C28 | H30 | 1.078072 |
| N31 | C33 | 1.338926 |
| N31 | N37 | 1.347046 |
| N32 | C34 | 1.340355 |
| N32 | N38 | 1.345928 |
| C33 | H35 | 1.079508 |
| C33 | C39 | 1.411054 |
| C34 | C40 | 1.411987 |
| C34 | H36 | 1.079348 |
| N37 | C41 | 1.363860 |
| N38 | C42 | 1.368335 |
| C39 | C41 | 1.389938 |
| C39 | N54 | 1.372394 |
| C40 | N57 | 1.372442 |
| C40 | C42 | 1.388284 |
| C41 | H43 | 1.078524 |
| C42 | H44 | 1.078133 |
| C47 | N60 | 1.372237 |
| N48 | H49 | 1.007224 |
| N48 | H50 | 1.007089 |
| N51 | H52 | 1.007482 |
| N51 | H53 | 1.007278 |
| N54 | H56 | 1.007277 |
| N54 | H55 | 1.007497 |
| N57 | H59 | 1.007441 |
| N57 | H58 | 1.007355 |
| N60 | H62 | 1.007376 |
| N60 | H61 | 1.007279 |
| N63 | H64 | 1.007329 |
| N63 | H65 | 1.007213 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2806.96477152431817 | Eh |
| Nuclear Repulsion | 5513.76190556078927 | Eh |
| Electronic Energy | -8320.72667708510744 | Eh |
| One Electron Energy | -14754.42554635342822 | Eh |
| Two Electron Energy | 6433.69886926832078 | Eh |
| Potential Energy | -5603.26490043586455 | Eh |
| Kinetic Energy | 2796.30012891154638 | Eh |
| Virial Ratio | 2.00381384047532 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.184749286 | -0.061995068 | 0.122754218 |
| y | -0.742158801 | -0.330507444 | -1.072666245 |
| z | 0.013198900 | -0.003794265 | 0.009404635 |
| μ [Debye] | 2.744400287 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -2806.96477152 | Eh |
| Final Single Point Energy | -2807.03394241 | Eh |
| Nuclear Repulsion | 5513.76190556 | Eh |
| Zero point vibrational energy | 0.50596876 | Eh |
| <S^2> | 2.056 | (expected value: 2) |
| Total enthalpy | -2806.49118636 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.05743445 | Eh |
| Rotational entropy | 0.01765089 | Eh |
| Translational entropy | 0.02133759 | Eh |
| Final entropy | 0.09746021 | Eh |
| Final Gibbs free energy | -2806.58864657 | Eh |
Report data
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