GENERAL INFO
| Title: | Cr_Tpm_3,5-F_ls |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492433 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Garcia Duran, Arnau: Cirera, Jordi |
| Formula: | C20H8CrF12N12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | N29 | 2.064964 |
| Cr1 | N17 | 2.064518 |
| Cr1 | N2 | 2.065077 |
| Cr1 | N16 | 2.065027 |
| Cr1 | N9 | 2.064504 |
| Cr1 | N28 | 2.065049 |
| N2 | N5 | 1.374637 |
| N2 | C3 | 1.327570 |
| C3 | F4 | 1.309316 |
| C3 | C6 | 1.398625 |
| N5 | C7 | 1.356181 |
| N5 | C8 | 1.441355 |
| C6 | C7 | 1.372680 |
| C6 | H45 | 1.076773 |
| C7 | F52 | 1.303170 |
| C8 | N22 | 1.441315 |
| C8 | H41 | 1.092059 |
| C8 | N23 | 1.441520 |
| N9 | C10 | 1.327641 |
| N9 | N12 | 1.374628 |
| C10 | F11 | 1.309291 |
| C10 | C13 | 1.398613 |
| N12 | C14 | 1.356150 |
| N12 | C15 | 1.441529 |
| C13 | H44 | 1.076771 |
| C13 | C14 | 1.372688 |
| C14 | F50 | 1.303203 |
| C15 | N35 | 1.441305 |
| C15 | H40 | 1.092056 |
| C15 | N34 | 1.441355 |
| N16 | N22 | 1.374660 |
| N16 | C18 | 1.327559 |
| N17 | C19 | 1.327643 |
| N17 | N23 | 1.374628 |
| C18 | C24 | 1.398606 |
| C18 | F20 | 1.309346 |
| C19 | C25 | 1.398614 |
| C19 | F21 | 1.309288 |
| N22 | C26 | 1.356189 |
| N23 | C27 | 1.356151 |
| C24 | H46 | 1.076771 |
| C24 | C26 | 1.372654 |
| C25 | C27 | 1.372687 |
| C25 | H43 | 1.076770 |
| C26 | F51 | 1.303171 |
| C27 | F53 | 1.303205 |
| N28 | C30 | 1.327569 |
| N28 | N34 | 1.374639 |
| N29 | N35 | 1.374660 |
| N29 | C31 | 1.327562 |
| C30 | F32 | 1.309315 |
| C30 | C36 | 1.398624 |
| C31 | F33 | 1.309341 |
| C31 | C37 | 1.398605 |
| N34 | C38 | 1.356180 |
| N35 | C39 | 1.356184 |
| C36 | C38 | 1.372680 |
| C36 | H42 | 1.076774 |
| C37 | C39 | 1.372654 |
| C37 | H47 | 1.076772 |
| C38 | F48 | 1.303169 |
| C39 | F49 | 1.303170 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3664.87534693160887 | Eh |
| Nuclear Repulsion | 7653.78544156470707 | Eh |
| Electronic Energy | -11318.66078849631594 | Eh |
| One Electron Energy | -20223.92007609783468 | Eh |
| Two Electron Energy | 8905.25928760151874 | Eh |
| Potential Energy | -7330.22324392653081 | Eh |
| Kinetic Energy | 3665.34789699492194 | Eh |
| Virial Ratio | 1.99987107634075 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.000993905 | 0.000768245 | -0.000225661 |
| y | 0.000320108 | -0.000254330 | 0.000065779 |
| z | 0.000091269 | -0.000123885 | -0.000032616 |
| μ [Debye] | 0.000603180 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -3664.87534693 | Eh |
| Final Single Point Energy | -3665.77176762 | Eh |
| Nuclear Repulsion | 7653.78544156 | Eh |
| Zero point vibrational energy | 0.31280524 | Eh |
| <S^2> | 2.014 | (expected value: 2) |
| Total enthalpy | -3665.42137139 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.06049594 | Eh |
| Rotational entropy | 0.01787273 | Eh |
| Translational entropy | 0.02161976 | Eh |
| Final entropy | 0.10102572 | Eh |
| Final Gibbs free energy | -3665.52239711 | Eh |
Report data
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