GENERAL INFO
| Title: | Cr_Tpm_3,5-NH2_ls |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492434 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C20H32CrN24 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N25 | 2.068896 |
| Cr1 | N15 | 2.077500 |
| Cr1 | N2 | 2.063172 |
| Cr1 | N14 | 2.076448 |
| Cr1 | N8 | 2.064735 |
| Cr1 | N24 | 2.075949 |
| N2 | C3 | 1.340435 |
| N2 | N4 | 1.399418 |
| C3 | C5 | 1.417957 |
| C3 | N75 | 1.352008 |
| N4 | C6 | 1.370358 |
| N4 | C7 | 1.440634 |
| C5 | H39 | 1.077779 |
| C5 | C6 | 1.373639 |
| C6 | N54 | 1.377347 |
| C7 | H35 | 1.089558 |
| C7 | N18 | 1.443234 |
| C7 | N19 | 1.446666 |
| N8 | N10 | 1.401361 |
| N8 | C9 | 1.339588 |
| C9 | C11 | 1.418549 |
| C9 | N60 | 1.353511 |
| N10 | C12 | 1.371798 |
| N10 | C13 | 1.441636 |
| C11 | C12 | 1.372823 |
| C11 | H38 | 1.077795 |
| C12 | N48 | 1.377006 |
| C13 | H34 | 1.089642 |
| C13 | N29 | 1.443629 |
| C13 | N28 | 1.446201 |
| N14 | N18 | 1.400222 |
| N14 | C16 | 1.340929 |
| N15 | N19 | 1.400178 |
| N15 | C17 | 1.341949 |
| C16 | N63 | 1.356384 |
| C16 | C20 | 1.416822 |
| C17 | N66 | 1.355698 |
| C17 | C21 | 1.415993 |
| N18 | C22 | 1.369649 |
| N19 | C23 | 1.368146 |
| C20 | C22 | 1.375212 |
| C20 | H40 | 1.077820 |
| C21 | C23 | 1.377176 |
| C21 | H37 | 1.077864 |
| C22 | N51 | 1.375496 |
| C23 | N57 | 1.373002 |
| N24 | N28 | 1.399664 |
| N24 | C26 | 1.341404 |
| N25 | C27 | 1.340463 |
| N25 | N29 | 1.399052 |
| C26 | C30 | 1.416364 |
| C26 | N69 | 1.356829 |
| C27 | C31 | 1.416728 |
| C27 | N72 | 1.356068 |
| N28 | C32 | 1.368265 |
| N29 | C33 | 1.369447 |
| C30 | C32 | 1.377043 |
| C30 | H36 | 1.077877 |
| C31 | H41 | 1.077834 |
| C31 | C33 | 1.375561 |
| C32 | N42 | 1.374343 |
| C33 | N45 | 1.374608 |
| N42 | H44 | 1.009986 |
| N42 | H43 | 1.012422 |
| N45 | H47 | 1.012363 |
| N45 | H46 | 1.010019 |
| N48 | H49 | 1.012753 |
| N48 | H50 | 1.010362 |
| N51 | H52 | 1.012736 |
| N51 | H53 | 1.010252 |
| N54 | H55 | 1.010409 |
| N54 | H56 | 1.012863 |
| N57 | H58 | 1.012254 |
| N57 | H59 | 1.009877 |
| N60 | H61 | 1.006105 |
| N60 | H62 | 1.009860 |
| N63 | H64 | 1.010487 |
| N63 | H65 | 1.006480 |
| N66 | H67 | 1.005539 |
| N66 | H68 | 1.008800 |
| N69 | H71 | 1.010376 |
| N69 | H70 | 1.005878 |
| N72 | H73 | 1.009089 |
| N72 | H74 | 1.006177 |
| N75 | H76 | 1.005333 |
| N75 | H77 | 1.008105 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3137.42131542989046 | Eh |
| Nuclear Repulsion | 7682.64203317369902 | Eh |
| Electronic Energy | -10820.06334860358947 | Eh |
| One Electron Energy | -19528.33521687503890 | Eh |
| Two Electron Energy | 8708.27186827144942 | Eh |
| Potential Energy | -6281.58687494377500 | Eh |
| Kinetic Energy | 3144.16555951388455 | Eh |
| Virial Ratio | 1.99785499715065 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.377445948 | -0.146466913 | 0.230979035 |
| y | -1.571758659 | 0.731237276 | -0.840521383 |
| z | -0.021020259 | 0.013676876 | -0.007343383 |
| μ [Debye] | 2.215715271 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -3137.42131543 | Eh |
| Final Single Point Energy | -3139.26670483 | Eh |
| Nuclear Repulsion | 7682.64203317 | Eh |
| Zero point vibrational energy | 0.60997558 | Eh |
| <S^2> | 2.017 | (expected value: 2) |
| Total enthalpy | -3138.61267226 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.06907039 | Eh |
| Rotational entropy | 0.01779848 | Eh |
| Translational entropy | 0.02154523 | Eh |
| Final entropy | 0.10945139 | Eh |
| Final Gibbs free energy | -3138.72212365 | Eh |
Report data
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