GENERAL INFO
| Title: | Cr_Tpm_4-NH2_hs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492384 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C20H26CrN18 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N10 | 2.081345 |
| Cr1 | N18 | 2.077344 |
| Cr1 | N19 | 2.094419 |
| Cr1 | N33 | 2.094166 |
| N2 | N5 | 1.347962 |
| N2 | C3 | 1.333197 |
| C3 | H4 | 1.080645 |
| C3 | C6 | 1.416631 |
| N5 | C9 | 1.441119 |
| N5 | C7 | 1.373230 |
| C6 | N63 | 1.373384 |
| C6 | C7 | 1.384415 |
| C7 | H8 | 1.078706 |
| C9 | N25 | 1.441690 |
| C9 | H46 | 1.089502 |
| C9 | N24 | 1.453671 |
| N10 | C11 | 1.340461 |
| N10 | N13 | 1.343598 |
| C11 | H12 | 1.079779 |
| C11 | C14 | 1.410016 |
| N13 | C15 | 1.364035 |
| N13 | C17 | 1.453672 |
| C14 | C15 | 1.389627 |
| C14 | N57 | 1.370496 |
| C15 | H16 | 1.078401 |
| C17 | H47 | 1.089435 |
| C17 | N39 | 1.441352 |
| C17 | N38 | 1.440883 |
| N18 | N24 | 1.343868 |
| N18 | C20 | 1.340122 |
| N19 | N25 | 1.344761 |
| N19 | C21 | 1.336981 |
| C20 | C26 | 1.409977 |
| C20 | H22 | 1.079722 |
| C21 | H23 | 1.079670 |
| C21 | C27 | 1.411208 |
| N24 | C28 | 1.364210 |
| N25 | C29 | 1.365646 |
| C26 | C28 | 1.389334 |
| C26 | N54 | 1.371130 |
| C27 | N51 | 1.372614 |
| C27 | C29 | 1.388017 |
| C28 | H30 | 1.078388 |
| C29 | H31 | 1.078324 |
| N32 | C34 | 1.333260 |
| N32 | N38 | 1.348018 |
| N33 | C35 | 1.337141 |
| N33 | N39 | 1.344295 |
| C34 | H36 | 1.080589 |
| C34 | C40 | 1.416484 |
| C35 | C41 | 1.411559 |
| C35 | H37 | 1.079669 |
| N38 | C42 | 1.373006 |
| N39 | C43 | 1.365909 |
| C40 | N48 | 1.374083 |
| C40 | C42 | 1.384181 |
| C41 | N60 | 1.370863 |
| C41 | C43 | 1.388324 |
| C42 | H44 | 1.078720 |
| C43 | H45 | 1.078277 |
| N48 | H50 | 1.007811 |
| N48 | H49 | 1.007848 |
| N51 | H52 | 1.007667 |
| N51 | H53 | 1.007556 |
| N54 | H56 | 1.007245 |
| N54 | H55 | 1.007142 |
| N57 | H58 | 1.007059 |
| N57 | H59 | 1.006933 |
| N60 | H61 | 1.006980 |
| N60 | H62 | 1.007131 |
| N63 | H64 | 1.007788 |
| N63 | H65 | 1.007799 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2807.03199999349727 | Eh |
| Nuclear Repulsion | 5422.33822059979411 | Eh |
| Electronic Energy | -8229.37022059329138 | Eh |
| One Electron Energy | -14575.49677025086930 | Eh |
| Two Electron Energy | 6346.12654965757793 | Eh |
| Potential Energy | -5604.59621947586220 | Eh |
| Kinetic Energy | 2797.56421948236493 | Eh |
| Virial Ratio | 2.00338429425326 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.383580789 | 2.030055509 | -0.353525280 |
| y | 0.440434774 | -1.287090049 | -0.846655275 |
| z | -0.035194188 | 0.086758030 | 0.051563842 |
| μ [Debye] | 2.335778364 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -2807.03199999 | Eh |
| Final Single Point Energy | -2807.03200226 | Eh |
| Nuclear Repulsion | 5422.3382206 | Eh |
| Zero point vibrational energy | 0.50593184 | Eh |
| <S^2> | 6.02 | (expected value: 6) |
| Total enthalpy | -2806.48843992 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.05998009 | Eh |
| Rotational entropy | 0.01772424 | Eh |
| Translational entropy | 0.02133759 | Eh |
| Final entropy | 0.10056152 | Eh |
| Final Gibbs free energy | -2806.58900145 | Eh |
Report data
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