GENERAL INFO
| Title: | Cr_Tpm_4-F_hs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492414 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C20H14CrF6N12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N18 | 2.089239 |
| Cr1 | N32 | 2.089649 |
| Cr1 | N10 | 2.094669 |
| Cr1 | N17 | 2.094075 |
| N2 | C3 | 1.332843 |
| N2 | N5 | 1.353174 |
| C3 | C6 | 1.403515 |
| C3 | H4 | 1.079495 |
| N5 | C7 | 1.365440 |
| N5 | C9 | 1.440517 |
| C6 | C7 | 1.375584 |
| C6 | F50 | 1.312988 |
| C7 | H8 | 1.078610 |
| C9 | N23 | 1.447230 |
| C9 | H46 | 1.089196 |
| C9 | N24 | 1.453452 |
| N10 | N13 | 1.353375 |
| N10 | C11 | 1.337384 |
| C11 | C47 | 1.398331 |
| C11 | H12 | 1.079018 |
| N13 | C14 | 1.359707 |
| N13 | C16 | 1.450037 |
| C14 | H15 | 1.078535 |
| C14 | C47 | 1.378702 |
| C16 | N38 | 1.450686 |
| C16 | H45 | 1.088981 |
| C16 | N37 | 1.440518 |
| N17 | C19 | 1.336943 |
| N17 | N23 | 1.354139 |
| N18 | C20 | 1.338272 |
| N18 | N24 | 1.353349 |
| C19 | C25 | 1.398517 |
| C19 | H21 | 1.079014 |
| C20 | C26 | 1.397860 |
| C20 | H22 | 1.079017 |
| N23 | C27 | 1.360003 |
| N24 | C28 | 1.359205 |
| C25 | C27 | 1.378267 |
| C25 | F49 | 1.311412 |
| C26 | F53 | 1.310708 |
| C26 | C28 | 1.378955 |
| C27 | H29 | 1.078503 |
| C28 | H30 | 1.078567 |
| N31 | C33 | 1.332884 |
| N31 | N37 | 1.351894 |
| N32 | N38 | 1.353963 |
| N32 | C34 | 1.337728 |
| C33 | C39 | 1.403137 |
| C33 | H35 | 1.079442 |
| C34 | H36 | 1.079026 |
| C34 | C40 | 1.398118 |
| N37 | C41 | 1.364806 |
| N38 | C42 | 1.359720 |
| C39 | C41 | 1.375916 |
| C39 | F48 | 1.313460 |
| C40 | C42 | 1.378542 |
| C40 | F51 | 1.311343 |
| C41 | H43 | 1.078583 |
| C42 | H44 | 1.078523 |
| C47 | F52 | 1.310803 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3069.83179932463918 | Eh |
| Nuclear Repulsion | 5275.90429243710332 | Eh |
| Electronic Energy | -8345.73609176174250 | Eh |
| One Electron Energy | -14651.37878132198603 | Eh |
| Two Electron Energy | 6305.64268956024353 | Eh |
| Potential Energy | -6127.06046006477118 | Eh |
| Kinetic Energy | 3057.22866074013155 | Eh |
| Virial Ratio | 2.00412240626498 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.199894777 | 0.208686794 | 0.008792018 |
| y | 0.110743943 | -0.126215085 | -0.015471142 |
| z | -0.014705928 | -0.003907358 | -0.018613287 |
| μ [Debye] | 0.065453656 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -3069.83179932 | Eh |
| Final Single Point Energy | -3070.28850562 | Eh |
| Nuclear Repulsion | 5275.90429244 | Eh |
| Zero point vibrational energy | 0.3590662 | Eh |
| <S^2> | 6.018 | (expected value: 6) |
| Total enthalpy | -3069.89621278 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.05331041 | Eh |
| Rotational entropy | 0.01781476 | Eh |
| Translational entropy | 0.02138122 | Eh |
| Final entropy | 0.094026 | Eh |
| Final Gibbs free energy | -3069.99023877 | Eh |
Report data
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