GENERAL INFO
| Title: | Cr_Tpm_3-COOH_hs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492428 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C26H20CrN12O12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N15 | 2.106863 |
| Cr1 | N9 | 2.106901 |
| Cr1 | N28 | 2.072737 |
| Cr1 | N16 | 2.072565 |
| N2 | N5 | 1.350564 |
| N2 | C3 | 1.337076 |
| C3 | H4 | 1.079858 |
| C3 | C6 | 1.398267 |
| N5 | C7 | 1.369837 |
| N5 | C8 | 1.448557 |
| C6 | C7 | 1.381482 |
| C6 | H44 | 1.077626 |
| C7 | C60 | 1.472171 |
| C8 | H40 | 1.088577 |
| C8 | N21 | 1.449831 |
| C8 | N22 | 1.455000 |
| N9 | C10 | 1.336547 |
| N9 | N12 | 1.350971 |
| C10 | H11 | 1.079520 |
| C10 | C41 | 1.395542 |
| N12 | C13 | 1.365444 |
| N12 | C14 | 1.449811 |
| C13 | C48 | 1.477520 |
| C13 | C41 | 1.382887 |
| C14 | H39 | 1.088496 |
| C14 | N33 | 1.448616 |
| C14 | N34 | 1.454882 |
| N15 | N21 | 1.350900 |
| N15 | C17 | 1.336641 |
| N16 | C18 | 1.338485 |
| N16 | N22 | 1.357283 |
| C17 | C23 | 1.395461 |
| C17 | H19 | 1.079515 |
| C18 | C24 | 1.393760 |
| C18 | H20 | 1.079647 |
| N21 | C25 | 1.365445 |
| N22 | C26 | 1.365646 |
| C23 | H43 | 1.077288 |
| C23 | C25 | 1.382986 |
| C24 | C26 | 1.381366 |
| C24 | H47 | 1.077673 |
| C25 | C68 | 1.477257 |
| C26 | C64 | 1.484059 |
| N27 | C29 | 1.337008 |
| N27 | N33 | 1.350390 |
| N28 | C30 | 1.338469 |
| N28 | N34 | 1.357050 |
| C29 | H31 | 1.079854 |
| C29 | C35 | 1.398336 |
| C30 | H32 | 1.079634 |
| C30 | C36 | 1.393947 |
| N33 | C37 | 1.369807 |
| N34 | C38 | 1.365678 |
| C35 | C37 | 1.381487 |
| C35 | H42 | 1.077624 |
| C36 | C38 | 1.381294 |
| C36 | H45 | 1.077674 |
| C37 | C52 | 1.472270 |
| C38 | C56 | 1.484036 |
| C41 | H46 | 1.077295 |
| C48 | O49 | 1.208974 |
| C48 | O50 | 1.331456 |
| O50 | H51 | 0.973514 |
| C52 | O53 | 1.211938 |
| C52 | O54 | 1.330047 |
| O54 | H55 | 0.973475 |
| C56 | O57 | 1.196424 |
| C56 | O58 | 1.346155 |
| O58 | H59 | 0.973665 |
| C60 | O62 | 1.330056 |
| C60 | O61 | 1.211917 |
| O62 | H63 | 0.973471 |
| C64 | O66 | 1.346000 |
| C64 | O65 | 1.196443 |
| O66 | H67 | 0.973654 |
| C68 | O70 | 1.331521 |
| C68 | O69 | 1.209050 |
| O70 | H71 | 0.973508 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3605.04136903228027 | Eh |
| Nuclear Repulsion | 8351.72647728738957 | Eh |
| Electronic Energy | -11956.76784631966984 | Eh |
| One Electron Energy | -21501.74942617033230 | Eh |
| Two Electron Energy | 9544.98157985066246 | Eh |
| Potential Energy | -7208.74638418186714 | Eh |
| Kinetic Energy | 3603.70501514958687 | Eh |
| Virial Ratio | 2.00037082776672 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.319656109 | 0.420684169 | -1.898971941 |
| y | 1.013424106 | -0.179088795 | 0.834335311 |
| z | -0.043078137 | 0.011253333 | -0.031824805 |
| μ [Debye] | 5.272759257 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -3605.04136903 | Eh |
| Final Single Point Energy | -3606.35032061 | Eh |
| Nuclear Repulsion | 8351.72647729 | Eh |
| Zero point vibrational energy | 0.49587794 | Eh |
| <S^2> | 6.021 | (expected value: 6) |
| Total enthalpy | -3605.80954876 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.07447185 | Eh |
| Rotational entropy | 0.01842016 | Eh |
| Translational entropy | 0.0217145 | Eh |
| Final entropy | 0.11612611 | Eh |
| Final Gibbs free energy | -3605.92567487 | Eh |
Report data
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