GENERAL INFO
| Title: | Cr_Tpm_3-COOH_ls |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492429 |
| 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 | 3 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N9 | 2.016538 |
| Cr1 | N16 | 2.046701 |
| Cr1 | N28 | 2.045129 |
| Cr1 | N29 | 2.044762 |
| Cr1 | N17 | 2.016192 |
| Cr1 | N2 | 2.045822 |
| N2 | N5 | 1.357226 |
| N2 | C3 | 1.338446 |
| C3 | H4 | 1.079350 |
| C3 | C6 | 1.394143 |
| N5 | C8 | 1.452073 |
| N5 | C7 | 1.366889 |
| C6 | H45 | 1.077772 |
| C6 | C7 | 1.382127 |
| C7 | C60 | 1.483579 |
| C8 | N23 | 1.443604 |
| C8 | H41 | 1.091223 |
| C8 | N22 | 1.455981 |
| N9 | C10 | 1.343861 |
| N9 | N12 | 1.357857 |
| C10 | H11 | 1.079063 |
| C10 | C13 | 1.393876 |
| N12 | C15 | 1.443922 |
| N12 | C14 | 1.375245 |
| C13 | H44 | 1.077494 |
| C13 | C14 | 1.382379 |
| C14 | C48 | 1.468148 |
| C15 | H40 | 1.091289 |
| C15 | N34 | 1.456129 |
| C15 | N35 | 1.452380 |
| N16 | N22 | 1.354415 |
| N16 | C18 | 1.339923 |
| N17 | C19 | 1.343846 |
| N17 | N23 | 1.357694 |
| C18 | C24 | 1.394942 |
| C18 | H20 | 1.079318 |
| C19 | C25 | 1.393897 |
| C19 | H21 | 1.079055 |
| N22 | C26 | 1.365138 |
| N23 | C27 | 1.375196 |
| C24 | H46 | 1.077485 |
| C24 | C26 | 1.383896 |
| C25 | C27 | 1.382442 |
| C25 | H43 | 1.077490 |
| C26 | C68 | 1.476539 |
| C27 | C64 | 1.467906 |
| N28 | C30 | 1.339967 |
| N28 | N34 | 1.354573 |
| N29 | C31 | 1.338424 |
| N29 | N35 | 1.357175 |
| C30 | H32 | 1.079294 |
| C30 | C36 | 1.394877 |
| C31 | C37 | 1.393955 |
| C31 | H33 | 1.079350 |
| N34 | C38 | 1.365293 |
| N35 | C39 | 1.367243 |
| C36 | C38 | 1.383864 |
| C36 | H42 | 1.077477 |
| C37 | C39 | 1.382198 |
| C37 | H47 | 1.077779 |
| C38 | C56 | 1.477325 |
| C39 | C52 | 1.483121 |
| C48 | O49 | 1.212094 |
| C48 | O50 | 1.334139 |
| O50 | H51 | 0.973010 |
| C52 | O54 | 1.343025 |
| C52 | O53 | 1.197487 |
| O54 | H55 | 0.973470 |
| C56 | O58 | 1.330515 |
| C56 | O57 | 1.208656 |
| O58 | H59 | 0.973634 |
| C60 | O61 | 1.197309 |
| C60 | O62 | 1.343421 |
| O62 | H63 | 0.973547 |
| C64 | O65 | 1.212167 |
| C64 | O66 | 1.334119 |
| O66 | H67 | 0.973009 |
| C68 | O69 | 1.208826 |
| C68 | O70 | 1.330493 |
| O70 | H71 | 0.973668 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3605.07648966240595 | Eh |
| Nuclear Repulsion | 8522.64834624732430 | Eh |
| Electronic Energy | -12127.72483590973025 | Eh |
| One Electron Energy | -21840.28556324345482 | Eh |
| Two Electron Energy | 9712.56072733372457 | Eh |
| Potential Energy | -7208.64694907987996 | Eh |
| Kinetic Energy | 3603.57045941747401 | Eh |
| Virial Ratio | 2.00041792723686 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.643689640 | 1.202999250 | -1.440690391 |
| y | -1.971407770 | 0.890296045 | -1.081111726 |
| z | 0.041890150 | -0.018649450 | 0.023240700 |
| μ [Debye] | 4.578716983 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -3605.07648966 | Eh |
| Final Single Point Energy | -3606.3561951 | Eh |
| Nuclear Repulsion | 8522.64834625 | Eh |
| Zero point vibrational energy | 0.495856 | Eh |
| <S^2> | 2.194 | (expected value: 2) |
| Total enthalpy | -3605.81638883 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.07193057 | Eh |
| Rotational entropy | 0.01837754 | Eh |
| Translational entropy | 0.0217145 | Eh |
| Final entropy | 0.1130599 | Eh |
| Final Gibbs free energy | -3605.92944873 | Eh |
Report data
This HTML file
