GENERAL INFO
| Title: | Cr_Tpm_4-NO2_ls |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492421 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C20H14CrN18O12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N19 | 2.054823 |
| Cr1 | N33 | 2.056404 |
| Cr1 | N2 | 2.056551 |
| Cr1 | N10 | 2.055290 |
| Cr1 | N18 | 2.057167 |
| Cr1 | N32 | 2.056860 |
| N2 | N5 | 1.367624 |
| N2 | C3 | 1.334015 |
| C3 | H4 | 1.079165 |
| C3 | C6 | 1.397765 |
| N5 | C7 | 1.354556 |
| N5 | C9 | 1.446949 |
| C6 | N57 | 1.452508 |
| C6 | C7 | 1.375525 |
| C7 | H8 | 1.079920 |
| C9 | H47 | 1.089555 |
| C9 | N24 | 1.446961 |
| C9 | N25 | 1.449087 |
| N10 | C11 | 1.332906 |
| N10 | N13 | 1.370475 |
| C11 | H12 | 1.079339 |
| C11 | C14 | 1.396921 |
| N13 | C15 | 1.351448 |
| N13 | C17 | 1.449077 |
| C14 | C15 | 1.377017 |
| C14 | N54 | 1.452324 |
| C15 | H16 | 1.080236 |
| C17 | N39 | 1.446909 |
| C17 | H46 | 1.089556 |
| C17 | N38 | 1.447010 |
| N18 | N24 | 1.367336 |
| N18 | C20 | 1.334032 |
| N19 | N25 | 1.370488 |
| N19 | C21 | 1.332916 |
| C20 | C26 | 1.397799 |
| C20 | H22 | 1.079161 |
| C21 | H23 | 1.079337 |
| C21 | C27 | 1.396925 |
| N24 | C28 | 1.354585 |
| N25 | C29 | 1.351439 |
| C26 | C28 | 1.375542 |
| C26 | N63 | 1.452404 |
| C27 | N51 | 1.452318 |
| C27 | C29 | 1.377017 |
| C28 | H30 | 1.079913 |
| C29 | H31 | 1.080237 |
| N32 | C34 | 1.334028 |
| N32 | N38 | 1.367527 |
| N33 | C35 | 1.334064 |
| N33 | N39 | 1.367439 |
| C34 | H36 | 1.079159 |
| C34 | C40 | 1.397775 |
| C35 | C41 | 1.397748 |
| C35 | H37 | 1.079162 |
| N38 | C42 | 1.354584 |
| N39 | C43 | 1.354556 |
| C40 | N48 | 1.452518 |
| C40 | C42 | 1.375536 |
| C41 | N60 | 1.452369 |
| C41 | C43 | 1.375554 |
| C42 | H44 | 1.079921 |
| C43 | H45 | 1.079910 |
| N48 | O49 | 1.217466 |
| N48 | O50 | 1.215401 |
| N51 | O53 | 1.215588 |
| N51 | O52 | 1.217196 |
| N54 | O56 | 1.215585 |
| N54 | O55 | 1.217198 |
| N57 | O59 | 1.215417 |
| N57 | O58 | 1.217440 |
| N60 | O61 | 1.215460 |
| N60 | O62 | 1.217388 |
| N63 | O64 | 1.215472 |
| N63 | O65 | 1.217378 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3700.77933702950759 | Eh |
| Nuclear Repulsion | 8206.99181960199348 | Eh |
| Electronic Energy | -11907.77115663149925 | Eh |
| One Electron Energy | -21326.59065374244892 | Eh |
| Two Electron Energy | 9418.81949711094967 | Eh |
| Potential Energy | -7398.34032928362467 | Eh |
| Kinetic Energy | 3697.56099225411708 | Eh |
| Virial Ratio | 2.00087039667017 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.000965668 | 0.007594795 | 0.006629127 |
| y | 0.001077568 | 0.003318427 | 0.004395995 |
| z | -0.000354796 | 0.000216761 | -0.000138035 |
| μ [Debye] | 0.020221140 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -3700.77933703 | Eh |
| Final Single Point Energy | -3701.82084328 | Eh |
| Nuclear Repulsion | 8206.9918196 | Eh |
| Zero point vibrational energy | 0.42059118 | Eh |
| <S^2> | 2.035 | (expected value: 2) |
| Total enthalpy | -3701.35726879 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.07164351 | Eh |
| Rotational entropy | 0.01856055 | Eh |
| Translational entropy | 0.02172573 | Eh |
| Final entropy | 0.11296709 | Eh |
| Final Gibbs free energy | -3701.47023588 | Eh |
Report data
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