GENERAL INFO
| Title: | Cr_Tpm_4-CF3_hs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492386 |
| 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 | N33 | 2.096073 |
| Cr1 | N19 | 2.096356 |
| Cr1 | N10 | 2.095336 |
| Cr1 | N18 | 2.095371 |
| N2 | C3 | 1.328559 |
| N2 | N5 | 1.357712 |
| C3 | C6 | 1.406458 |
| C3 | H4 | 1.080380 |
| N5 | C7 | 1.360424 |
| N5 | C9 | 1.440980 |
| C6 | C64 | 1.497080 |
| C6 | C7 | 1.372878 |
| C7 | H8 | 1.079763 |
| C9 | H46 | 1.089404 |
| C9 | N24 | 1.451271 |
| C9 | N25 | 1.450829 |
| N10 | C11 | 1.333034 |
| N10 | N13 | 1.359802 |
| C11 | H12 | 1.080066 |
| C11 | C14 | 1.400474 |
| N13 | C15 | 1.355565 |
| N13 | C17 | 1.451355 |
| C14 | C15 | 1.375652 |
| C14 | C56 | 1.498963 |
| C15 | H16 | 1.079731 |
| C17 | H47 | 1.089423 |
| C17 | N39 | 1.450606 |
| C17 | N38 | 1.440876 |
| N18 | C20 | 1.333169 |
| N18 | N24 | 1.359883 |
| N19 | N25 | 1.359856 |
| N19 | C21 | 1.332907 |
| C20 | H22 | 1.080073 |
| C20 | C26 | 1.400214 |
| C21 | H23 | 1.080111 |
| C21 | C27 | 1.400618 |
| N24 | C28 | 1.355430 |
| N25 | C29 | 1.355550 |
| C26 | C28 | 1.375834 |
| C26 | C52 | 1.498786 |
| C27 | C29 | 1.375537 |
| C27 | C68 | 1.498852 |
| C28 | H30 | 1.079773 |
| C29 | H31 | 1.079708 |
| N32 | C34 | 1.328434 |
| N32 | N38 | 1.357814 |
| N33 | C35 | 1.332970 |
| N33 | N39 | 1.359923 |
| C34 | H36 | 1.080417 |
| C34 | C40 | 1.406431 |
| C35 | C41 | 1.400464 |
| C35 | H37 | 1.080096 |
| N38 | C42 | 1.360561 |
| N39 | C43 | 1.355699 |
| C40 | C48 | 1.496972 |
| C40 | C42 | 1.372845 |
| C41 | C60 | 1.498616 |
| C41 | C43 | 1.375548 |
| C42 | H44 | 1.079798 |
| C43 | H45 | 1.079704 |
| C48 | F49 | 1.340022 |
| C48 | F50 | 1.339817 |
| C48 | F51 | 1.337959 |
| C52 | F53 | 1.339287 |
| C52 | F55 | 1.339266 |
| C52 | F54 | 1.336123 |
| C56 | F59 | 1.336275 |
| C56 | F57 | 1.339178 |
| C56 | F58 | 1.339092 |
| C60 | F62 | 1.338973 |
| C60 | F61 | 1.336055 |
| C60 | F63 | 1.339669 |
| C64 | F67 | 1.340040 |
| C64 | F66 | 1.337872 |
| C64 | F65 | 1.339837 |
| C68 | F69 | 1.339103 |
| C68 | F70 | 1.339387 |
| C68 | F71 | 1.336121 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4494.24105939493165 | Eh |
| Nuclear Repulsion | 10260.64207921792877 | Eh |
| Electronic Energy | -14754.88313861286042 | Eh |
| One Electron Energy | -26556.33389441811596 | Eh |
| Two Electron Energy | 11801.45075580525554 | Eh |
| Potential Energy | -9003.45768151819175 | Eh |
| Kinetic Energy | 4509.21662212326009 | Eh |
| Virial Ratio | 1.99667889924497 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.085344625 | -0.077782499 | 0.007562126 |
| y | 0.024827358 | -0.011131084 | 0.013696274 |
| z | 0.000651060 | 0.003859201 | 0.004510260 |
| μ [Debye] | 0.041386539 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -4494.24105939 | Eh |
| Final Single Point Energy | -4497.23598468 | Eh |
| Nuclear Repulsion | 10260.64207922 | Eh |
| Zero point vibrational energy | 0.43407004 | Eh |
| <S^2> | 6.017 | (expected value: 6) |
| Total enthalpy | -4496.75121847 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.08901206 | Eh |
| Rotational entropy | 0.01909494 | Eh |
| Translational entropy | 0.02196481 | Eh |
| Final entropy | 0.13159141 | Eh |
| Final Gibbs free energy | -4496.88280988 | Eh |
Report data
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