GENERAL INFO
| Title: | Cr_Tpm_3-NH2_ls |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492400 |
| 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 | N24 | 2.055097 |
| Cr1 | N15 | 2.058403 |
| Cr1 | N2 | 2.060445 |
| Cr1 | N8 | 2.057795 |
| Cr1 | N14 | 2.055028 |
| Cr1 | N41 | 2.060935 |
| N2 | N4 | 1.368520 |
| N2 | C3 | 1.333728 |
| C3 | H46 | 1.079536 |
| C3 | C5 | 1.400529 |
| N4 | C6 | 1.366332 |
| N4 | C7 | 1.439112 |
| C5 | H35 | 1.077412 |
| C5 | C6 | 1.384515 |
| C6 | N57 | 1.379387 |
| C7 | H33 | 1.090676 |
| C7 | N18 | 1.439857 |
| C7 | N19 | 1.439761 |
| N8 | C9 | 1.334053 |
| N8 | N10 | 1.369124 |
| C9 | H44 | 1.079560 |
| C9 | C11 | 1.398853 |
| N10 | C12 | 1.365532 |
| N10 | C13 | 1.439849 |
| C11 | C12 | 1.386107 |
| C11 | H36 | 1.077434 |
| C12 | N51 | 1.377497 |
| C13 | N28 | 1.439717 |
| C13 | H34 | 1.090658 |
| C13 | N27 | 1.439159 |
| N14 | C16 | 1.333330 |
| N14 | N18 | 1.372183 |
| N15 | N19 | 1.368610 |
| N15 | C17 | 1.334088 |
| C16 | H42 | 1.079702 |
| C16 | C20 | 1.398622 |
| C17 | H45 | 1.079543 |
| C17 | C21 | 1.399054 |
| N18 | C22 | 1.363541 |
| N19 | C23 | 1.365589 |
| C20 | C22 | 1.387034 |
| C20 | H38 | 1.077416 |
| C21 | C23 | 1.385962 |
| C21 | H39 | 1.077421 |
| C22 | N63 | 1.376930 |
| C23 | N60 | 1.378069 |
| N24 | C26 | 1.333475 |
| N24 | N28 | 1.371834 |
| C25 | H43 | 1.079521 |
| C25 | C29 | 1.400548 |
| C25 | N41 | 1.333753 |
| C26 | H47 | 1.079704 |
| C26 | C30 | 1.398659 |
| N27 | C31 | 1.366212 |
| N27 | N41 | 1.368307 |
| N28 | C32 | 1.363479 |
| C29 | C31 | 1.384523 |
| C29 | H37 | 1.077396 |
| C30 | H40 | 1.077417 |
| C30 | C32 | 1.386965 |
| C31 | N48 | 1.379672 |
| C32 | N54 | 1.377187 |
| N48 | H49 | 1.011032 |
| N48 | H50 | 1.013962 |
| N51 | H52 | 1.013547 |
| N51 | H53 | 1.010779 |
| N54 | H56 | 1.013426 |
| N54 | H55 | 1.010756 |
| N57 | H59 | 1.010961 |
| N57 | H58 | 1.013888 |
| N60 | H61 | 1.013619 |
| N60 | H62 | 1.010797 |
| N63 | H65 | 1.013391 |
| N63 | H64 | 1.010752 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2807.05171896812863 | Eh |
| Nuclear Repulsion | 5634.90497708197108 | Eh |
| Electronic Energy | -8441.95669605009971 | Eh |
| One Electron Energy | -14999.43268961250942 | Eh |
| Two Electron Energy | 6557.47599356241062 | Eh |
| Potential Energy | -5604.16431525412827 | Eh |
| Kinetic Energy | 2797.11259628599964 | Eh |
| Virial Ratio | 2.00355335094316 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.024796759 | 0.022694815 | -0.002101943 |
| y | -0.025101092 | 0.022559963 | -0.002541129 |
| z | 0.001356286 | -0.001402664 | -0.000046378 |
| μ [Debye] | 0.008383176 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -2807.05171897 | Eh |
| Final Single Point Energy | -2807.08514082 | Eh |
| Nuclear Repulsion | 5634.90497708 | Eh |
| Zero point vibrational energy | 0.50983454 | Eh |
| <S^2> | 2.026 | (expected value: 2) |
| Total enthalpy | -2806.53954807 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.0560397 | Eh |
| Rotational entropy | 0.01755248 | Eh |
| Translational entropy | 0.02133759 | Eh |
| Final entropy | 0.09596705 | Eh |
| Final Gibbs free energy | -2806.63551512 | Eh |
Report data
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