GENERAL INFO
| Title: | Cr_Tpm_4-Me_ls |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492382 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C26H32CrN12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N19 | 2.047786 |
| Cr1 | N33 | 2.048503 |
| Cr1 | N2 | 2.052708 |
| Cr1 | N10 | 2.047765 |
| Cr1 | N18 | 2.048575 |
| Cr1 | N32 | 2.052920 |
| N2 | N5 | 1.356741 |
| N2 | C3 | 1.336092 |
| C3 | H4 | 1.080329 |
| C3 | C6 | 1.407194 |
| N5 | C7 | 1.357914 |
| N5 | C9 | 1.447257 |
| C6 | C60 | 1.490290 |
| C6 | C7 | 1.382211 |
| C7 | H8 | 1.079849 |
| C9 | H46 | 1.088956 |
| C9 | N24 | 1.443032 |
| C9 | N25 | 1.442846 |
| N10 | C11 | 1.338048 |
| N10 | N13 | 1.355397 |
| C11 | H12 | 1.080089 |
| C11 | C14 | 1.408421 |
| N13 | C15 | 1.362854 |
| N13 | C17 | 1.442847 |
| C14 | C15 | 1.379988 |
| C14 | C64 | 1.490243 |
| C15 | H16 | 1.079407 |
| C17 | N39 | 1.442987 |
| C17 | H47 | 1.088947 |
| C17 | N38 | 1.447290 |
| N18 | N24 | 1.355315 |
| N18 | C20 | 1.337997 |
| N19 | N25 | 1.355400 |
| N19 | C21 | 1.338038 |
| C20 | H22 | 1.080097 |
| C20 | C26 | 1.408373 |
| C21 | H23 | 1.080083 |
| C21 | C27 | 1.408421 |
| N24 | C28 | 1.362704 |
| N25 | C29 | 1.362858 |
| C26 | C56 | 1.490227 |
| C26 | C28 | 1.380041 |
| C27 | C29 | 1.379986 |
| C27 | C52 | 1.490245 |
| C28 | H30 | 1.079423 |
| C29 | H31 | 1.079415 |
| N32 | C34 | 1.336097 |
| N32 | N38 | 1.356730 |
| N33 | N39 | 1.355307 |
| N33 | C35 | 1.337997 |
| C34 | H36 | 1.080331 |
| C34 | C40 | 1.407175 |
| C35 | C41 | 1.408363 |
| C35 | H37 | 1.080093 |
| N38 | C42 | 1.357902 |
| N39 | C43 | 1.362695 |
| C40 | C48 | 1.490298 |
| C40 | C42 | 1.382228 |
| C41 | C68 | 1.490225 |
| C41 | C43 | 1.380050 |
| C42 | H44 | 1.079850 |
| C43 | H45 | 1.079416 |
| C48 | H51 | 1.092006 |
| C48 | H49 | 1.091802 |
| C48 | H50 | 1.089403 |
| C52 | H53 | 1.091924 |
| C52 | H54 | 1.091976 |
| C52 | H55 | 1.089357 |
| C56 | H57 | 1.089366 |
| C56 | H59 | 1.091837 |
| C56 | H58 | 1.092048 |
| C60 | H63 | 1.091887 |
| C60 | H62 | 1.089396 |
| C60 | H61 | 1.091921 |
| C64 | H67 | 1.089355 |
| C64 | H65 | 1.091941 |
| C64 | H66 | 1.091960 |
| C68 | H69 | 1.089366 |
| C68 | H70 | 1.091808 |
| C68 | H71 | 1.092070 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2710.77719967018857 | Eh |
| Nuclear Repulsion | 5511.99173330696431 | Eh |
| Electronic Energy | -8222.76893297715287 | Eh |
| One Electron Energy | -14616.07718468455460 | Eh |
| Two Electron Energy | 6393.30825170740081 | Eh |
| Potential Energy | -5412.17550093328100 | Eh |
| Kinetic Energy | 2701.39830126309289 | Eh |
| Virial Ratio | 2.00347186803320 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.022712912 | 0.022419476 | -0.000293437 |
| y | -0.006608679 | 0.006096317 | -0.000512362 |
| z | -0.001060813 | 0.000929680 | -0.000131133 |
| μ [Debye] | 0.001537347 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -2710.77719967 | Eh |
| Final Single Point Energy | -2710.77952386 | Eh |
| Nuclear Repulsion | 5511.99173331 | Eh |
| Zero point vibrational energy | 0.57282235 | Eh |
| <S^2> | 2.057 | (expected value: 2) |
| Total enthalpy | -2710.16872073 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.06139048 | Eh |
| Rotational entropy | 0.01764768 | Eh |
| Translational entropy | 0.0213228 | Eh |
| Final entropy | 0.10139825 | Eh |
| Final Gibbs free energy | -2710.27011898 | Eh |
Report data
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