GENERAL INFO
| Title: | Cr_Tpm_4-OCH3_ls |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492407 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C26H32CrN12O6 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N21 | 2.049105 |
| Cr1 | N35 | 2.042165 |
| Cr1 | N2 | 2.052311 |
| Cr1 | N11 | 2.050993 |
| Cr1 | N20 | 2.041675 |
| Cr1 | N34 | 2.051653 |
| N2 | C3 | 1.335823 |
| N2 | N5 | 1.349385 |
| C3 | C6 | 1.409356 |
| C3 | H4 | 1.078612 |
| N5 | C7 | 1.368628 |
| N5 | C9 | 1.443802 |
| C6 | O52 | 1.329632 |
| C6 | C7 | 1.388050 |
| C7 | H8 | 1.077233 |
| C9 | H10 | 1.088598 |
| C9 | N27 | 1.449431 |
| C9 | N26 | 1.439851 |
| N11 | C12 | 1.334809 |
| N11 | N14 | 1.351636 |
| C12 | H13 | 1.078776 |
| C12 | C15 | 1.408725 |
| N14 | C16 | 1.365977 |
| N14 | C18 | 1.444856 |
| C15 | O53 | 1.329744 |
| C15 | C16 | 1.389140 |
| C16 | H17 | 1.077530 |
| C18 | H19 | 1.088591 |
| C18 | N40 | 1.448027 |
| C18 | N41 | 1.439987 |
| N20 | N26 | 1.351681 |
| N20 | C22 | 1.337019 |
| N21 | N27 | 1.350100 |
| N21 | C23 | 1.343080 |
| C22 | C28 | 1.409818 |
| C22 | H24 | 1.078599 |
| C23 | H25 | 1.078198 |
| C23 | C29 | 1.408912 |
| N26 | C30 | 1.371106 |
| N27 | C31 | 1.357262 |
| C28 | C30 | 1.386924 |
| C28 | O48 | 1.330513 |
| C29 | O51 | 1.331517 |
| C29 | C31 | 1.389011 |
| C30 | H32 | 1.077113 |
| C31 | H33 | 1.078193 |
| N34 | C36 | 1.343714 |
| N34 | N40 | 1.347585 |
| N35 | C37 | 1.337069 |
| N35 | N41 | 1.351736 |
| C36 | C42 | 1.409647 |
| C36 | H38 | 1.078044 |
| C37 | C43 | 1.409822 |
| C37 | H39 | 1.078608 |
| N40 | C44 | 1.360053 |
| N41 | C45 | 1.371134 |
| C42 | O49 | 1.331460 |
| C42 | C44 | 1.387887 |
| C43 | O50 | 1.330528 |
| C43 | C45 | 1.386913 |
| C44 | H46 | 1.077868 |
| C45 | H47 | 1.077116 |
| O48 | C54 | 1.433758 |
| O49 | C70 | 1.432567 |
| O50 | C62 | 1.433744 |
| O51 | C58 | 1.433025 |
| O52 | C74 | 1.433971 |
| O53 | C66 | 1.434141 |
| C54 | H55 | 1.094140 |
| C54 | H57 | 1.085922 |
| C54 | H56 | 1.094049 |
| C58 | H61 | 1.086016 |
| C58 | H60 | 1.093924 |
| C58 | H59 | 1.094036 |
| C62 | H65 | 1.085934 |
| C62 | H64 | 1.094074 |
| C62 | H63 | 1.094106 |
| C66 | H69 | 1.094062 |
| C66 | H67 | 1.094047 |
| C66 | H68 | 1.085891 |
| C70 | H73 | 1.094149 |
| C70 | H72 | 1.086026 |
| C70 | H71 | 1.093894 |
| C74 | H75 | 1.085903 |
| C74 | H77 | 1.094009 |
| C74 | H76 | 1.094062 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3159.63591846627696 | Eh |
| Nuclear Repulsion | 7025.84702802749507 | Eh |
| Electronic Energy | -10185.48294649377203 | Eh |
| One Electron Energy | -18234.43234597343690 | Eh |
| Two Electron Energy | 8048.94939947966577 | Eh |
| Potential Energy | -6325.16170790300384 | Eh |
| Kinetic Energy | 3165.52578943672688 | Eh |
| Virial Ratio | 1.99813937040409 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.229608146 | -0.226540382 | 0.003067764 |
| y | -1.810365359 | 1.712823039 | -0.097542320 |
| z | -0.003468872 | 0.006749956 | 0.003281084 |
| μ [Debye] | 0.248195621 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -3159.63591847 | Eh |
| Final Single Point Energy | -3161.96328763 | Eh |
| Nuclear Repulsion | 7025.84702803 | Eh |
| Zero point vibrational energy | 0.60110676 | Eh |
| <S^2> | 2.054 | (expected value: 2) |
| Total enthalpy | -3161.31883682 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.07145129 | Eh |
| Rotational entropy | 0.01819048 | Eh |
| Translational entropy | 0.02154517 | Eh |
| Final entropy | 0.11222423 | Eh |
| Final Gibbs free energy | -3161.43106105 | Eh |
Report data
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