GENERAL INFO
| Title: | Cr_Tpm_5-NH2_hs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492392 |
| 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 | 5 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N16 | 2.091303 |
| Cr1 | N9 | 2.083926 |
| Cr1 | N29 | 2.088256 |
| Cr1 | N17 | 2.090184 |
| N2 | C3 | 1.342225 |
| N2 | N4 | 1.378900 |
| C3 | C5 | 1.418452 |
| C3 | N54 | 1.359745 |
| N4 | C6 | 1.360292 |
| N4 | C8 | 1.442425 |
| C5 | H47 | 1.077772 |
| C5 | C6 | 1.368315 |
| C6 | H7 | 1.080031 |
| C8 | H40 | 1.090700 |
| C8 | N21 | 1.438955 |
| C8 | N20 | 1.451267 |
| N9 | N11 | 1.377002 |
| N9 | C10 | 1.348597 |
| C10 | C12 | 1.414483 |
| C10 | N57 | 1.352910 |
| N11 | C13 | 1.353737 |
| N11 | C15 | 1.446853 |
| C12 | C13 | 1.369727 |
| C12 | H45 | 1.077222 |
| C13 | H14 | 1.079629 |
| C15 | H41 | 1.090618 |
| C15 | N33 | 1.438811 |
| C15 | N32 | 1.446280 |
| N16 | C18 | 1.348825 |
| N16 | N20 | 1.375883 |
| N17 | C19 | 1.345217 |
| N17 | N21 | 1.374678 |
| C18 | N62 | 1.357365 |
| C18 | C22 | 1.412890 |
| C19 | N48 | 1.352366 |
| C19 | C23 | 1.416328 |
| N20 | C24 | 1.352440 |
| N21 | C25 | 1.354400 |
| C22 | C24 | 1.371100 |
| C22 | H44 | 1.077395 |
| C23 | H43 | 1.077351 |
| C23 | C25 | 1.370126 |
| C24 | H26 | 1.079624 |
| C25 | H27 | 1.079492 |
| N28 | N32 | 1.376410 |
| N28 | C30 | 1.341872 |
| N29 | C31 | 1.345918 |
| N29 | N33 | 1.374421 |
| C30 | C34 | 1.417681 |
| C30 | N51 | 1.365383 |
| C31 | N63 | 1.353309 |
| C31 | C35 | 1.416158 |
| N32 | C36 | 1.358487 |
| N33 | C37 | 1.354422 |
| C34 | C36 | 1.370347 |
| C34 | H42 | 1.078065 |
| C35 | H46 | 1.077295 |
| C35 | C37 | 1.370072 |
| C36 | H38 | 1.080001 |
| C37 | H39 | 1.079498 |
| N48 | H49 | 1.005087 |
| N48 | H50 | 1.011364 |
| N51 | H52 | 1.007712 |
| N51 | H53 | 1.008936 |
| N54 | H56 | 1.007614 |
| N54 | H55 | 1.006430 |
| N57 | H58 | 1.006259 |
| N57 | H59 | 1.008351 |
| H60 | N62 | 1.009344 |
| H61 | N62 | 1.006996 |
| N63 | H64 | 1.012448 |
| N63 | H65 | 1.005669 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2805.93789704531355 | Eh |
| Nuclear Repulsion | 5867.48120715491223 | Eh |
| Electronic Energy | -8673.41910420022577 | Eh |
| One Electron Energy | -15458.24757383575889 | Eh |
| Two Electron Energy | 6784.82846963553311 | Eh |
| Potential Energy | -5609.61028834551507 | Eh |
| Kinetic Energy | 2803.67239130020153 | Eh |
| Virial Ratio | 2.00080804938271 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.993870619 | 1.653318500 | -0.340552118 |
| y | 0.002676935 | -0.179883498 | -0.177206563 |
| z | -0.242597627 | 0.196595045 | -0.046002582 |
| μ [Debye] | 0.982772807 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -2805.93789705 | Eh |
| Final Single Point Energy | -2807.10450664 | Eh |
| Nuclear Repulsion | 5867.48120715 | Eh |
| Zero point vibrational energy | 0.50721966 | Eh |
| <S^2> | 6.018 | (expected value: 6) |
| Total enthalpy | -2806.5606198 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.0573449 | Eh |
| Rotational entropy | 0.0173876 | Eh |
| Translational entropy | 0.02133759 | Eh |
| Final entropy | 0.09758969 | Eh |
| Final Gibbs free energy | -2806.6582095 | Eh |
Report data
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