GENERAL INFO
| Title: | Cr_Tpm_3-CF3_hs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492402 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C26H14CrF18N12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N16 | 2.082189 |
| Cr1 | N9 | 2.082637 |
| Cr1 | N29 | 2.115647 |
| Cr1 | N17 | 2.116058 |
| N2 | C3 | 1.331524 |
| N2 | N5 | 1.357661 |
| C3 | C6 | 1.402409 |
| C3 | H4 | 1.080061 |
| N5 | C8 | 1.447671 |
| N5 | C7 | 1.369075 |
| C6 | C7 | 1.373213 |
| C6 | H47 | 1.077785 |
| C7 | C48 | 1.499422 |
| C8 | N23 | 1.450872 |
| C8 | N22 | 1.459982 |
| C8 | H40 | 1.089118 |
| N9 | C10 | 1.335655 |
| N9 | N12 | 1.358545 |
| C10 | H11 | 1.079765 |
| C10 | C13 | 1.396875 |
| N12 | C14 | 1.363662 |
| N12 | C15 | 1.460012 |
| C13 | C14 | 1.376323 |
| C13 | H45 | 1.077683 |
| C14 | C68 | 1.505326 |
| C15 | H41 | 1.089141 |
| C15 | N35 | 1.450997 |
| C15 | N34 | 1.447572 |
| N16 | C18 | 1.335596 |
| N16 | N22 | 1.358431 |
| N17 | N23 | 1.357741 |
| N17 | C19 | 1.333612 |
| C18 | H20 | 1.079753 |
| C18 | C24 | 1.397053 |
| C19 | H21 | 1.079710 |
| C19 | C25 | 1.399573 |
| N22 | C26 | 1.363763 |
| N23 | C27 | 1.362918 |
| C24 | C26 | 1.376092 |
| C24 | H44 | 1.077644 |
| C25 | H43 | 1.077646 |
| C25 | C27 | 1.375281 |
| C26 | C52 | 1.505109 |
| C27 | C56 | 1.502676 |
| N28 | C30 | 1.331503 |
| N28 | N34 | 1.357835 |
| N29 | N35 | 1.357674 |
| N29 | C31 | 1.333636 |
| C30 | H32 | 1.080059 |
| C30 | C36 | 1.402412 |
| C31 | H33 | 1.079711 |
| C31 | C37 | 1.399603 |
| N34 | C38 | 1.369082 |
| N35 | C39 | 1.362867 |
| C36 | H42 | 1.077838 |
| C36 | C38 | 1.373184 |
| C37 | H46 | 1.077696 |
| C37 | C39 | 1.375218 |
| C38 | C64 | 1.499212 |
| C39 | C60 | 1.502427 |
| C48 | F50 | 1.322830 |
| C48 | F49 | 1.348231 |
| C48 | F51 | 1.346487 |
| C52 | F55 | 1.322788 |
| C52 | F53 | 1.344228 |
| C52 | F54 | 1.343210 |
| C56 | F58 | 1.346197 |
| C56 | F59 | 1.322047 |
| C56 | F57 | 1.344496 |
| C60 | F61 | 1.344746 |
| C60 | F63 | 1.321846 |
| C60 | F62 | 1.346312 |
| C64 | F67 | 1.348022 |
| C64 | F65 | 1.322821 |
| C64 | F66 | 1.346582 |
| C68 | F69 | 1.343271 |
| C68 | F70 | 1.322928 |
| C68 | F71 | 1.343964 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4492.38005932024680 | Eh |
| Nuclear Repulsion | 11242.87363864755753 | Eh |
| Electronic Energy | -15735.25369796780433 | Eh |
| One Electron Energy | -28511.54171588527970 | Eh |
| Two Electron Energy | 12776.28801791747537 | Eh |
| Potential Energy | -9009.52755613602494 | Eh |
| Kinetic Energy | 4517.14749681577723 | Eh |
| Virial Ratio | 1.99451701820386 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.076965498 | -1.037772497 | 0.039193001 |
| y | -0.465164858 | 0.452379316 | -0.012785542 |
| z | 0.017077662 | -0.015547229 | 0.001530433 |
| μ [Debye] | 0.104859676 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4492.38005932 | Eh |
| Final Single Point Energy | -4497.2302827 | Eh |
| Nuclear Repulsion | 11242.87363865 | Eh |
| Zero point vibrational energy | 0.43440859 | Eh |
| <S^2> | 6.019 | (expected value: 6) |
| Total enthalpy | -4496.7460301 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.08428724 | Eh |
| Rotational entropy | 0.01882293 | Eh |
| Translational entropy | 0.02196481 | Eh |
| Final entropy | 0.12659457 | Eh |
| Final Gibbs free energy | -4496.87262468 | Eh |
Report data
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