GENERAL INFO
| Title: | 2NiCu_CuApex_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451354 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C26H14CuF15N5Ni2O12 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | O39 | 2.004411 |
| Cu1 | O45 | 2.001467 |
| Cu1 | O67 | 1.982862 |
| Cu1 | O53 | 1.985337 |
| Cu1 | O36 | 2.132130 |
| Ni2 | O46 | 2.090382 |
| Ni2 | O52 | 2.100917 |
| Ni2 | N4 | 2.059572 |
| Ni2 | O36 | 2.014499 |
| Ni2 | N5 | 2.068026 |
| Ni2 | O59 | 2.085911 |
| Ni3 | N6 | 2.021141 |
| Ni3 | O38 | 2.079597 |
| Ni3 | O73 | 2.142172 |
| Ni3 | N8 | 2.087486 |
| Ni3 | O36 | 2.012710 |
| Ni3 | O66 | 2.076127 |
| N4 | C9 | 1.337381 |
| N4 | C17 | 1.353491 |
| N5 | C23 | 1.337589 |
| N5 | C18 | 1.341102 |
| N6 | C23 | 1.324785 |
| N6 | C26 | 1.376674 |
| N7 | C21 | 1.366179 |
| N7 | C24 | 1.374727 |
| N7 | C23 | 1.408131 |
| N8 | C34 | 1.339895 |
| N8 | C27 | 1.355885 |
| C9 | H10 | 1.083346 |
| C9 | C11 | 1.393681 |
| C11 | C13 | 1.391679 |
| C11 | H12 | 1.083931 |
| C13 | C15 | 1.392132 |
| C13 | H14 | 1.084592 |
| C15 | H16 | 1.082879 |
| C15 | C17 | 1.396586 |
| C17 | C18 | 1.469420 |
| C18 | C19 | 1.417777 |
| C19 | C21 | 1.364777 |
| C19 | H20 | 1.080435 |
| C21 | H22 | 1.082175 |
| C24 | H25 | 1.078018 |
| C24 | C26 | 1.380479 |
| C26 | C27 | 1.455042 |
| C27 | C28 | 1.395754 |
| C28 | H29 | 1.084193 |
| C28 | C30 | 1.391020 |
| C30 | H31 | 1.084826 |
| C30 | C32 | 1.394493 |
| C32 | C34 | 1.392256 |
| C32 | H33 | 1.083997 |
| C34 | H35 | 1.083987 |
| O36 | H37 | 0.982727 |
| O38 | C40 | 1.251059 |
| O39 | C40 | 1.257936 |
| C40 | C41 | 1.559851 |
| C41 | F44 | 1.357871 |
| C41 | F42 | 1.358496 |
| C41 | F43 | 1.348402 |
| O45 | C47 | 1.259727 |
| O46 | C47 | 1.249949 |
| C47 | C48 | 1.558721 |
| C48 | F49 | 1.357256 |
| C48 | F51 | 1.348689 |
| C48 | F50 | 1.359062 |
| O52 | C54 | 1.248435 |
| O53 | C54 | 1.260685 |
| C54 | C55 | 1.559398 |
| C55 | F56 | 1.355619 |
| C55 | F57 | 1.348762 |
| C55 | F58 | 1.359931 |
| O59 | C61 | 1.257928 |
| O60 | C61 | 1.253150 |
| C61 | C62 | 1.562079 |
| C62 | F64 | 1.350675 |
| C62 | F63 | 1.359083 |
| C62 | F65 | 1.360730 |
| O66 | C68 | 1.246390 |
| O67 | C68 | 1.262415 |
| C68 | C69 | 1.559246 |
| C69 | F71 | 1.355502 |
| C69 | F70 | 1.348867 |
| C69 | F72 | 1.359729 |
| O73 | H74 | 0.971559 |
| O73 | H75 | 0.988435 |
Solvation input
| CPCM Dielectric | -0.08025687514671Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cu | 1.6800 |
| Ni | 1.9560 |
| N | 1.8600 |
| C | 2.0400 |
| H | 1.3200 |
| O | 1.8240 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8330.71252220844690 | Eh |
| Nuclear Repulsion | 14704.79852908741304 | Eh |
| Electronic Energy | -23035.43078464223072 | Eh |
| One Electron Energy | -40901.91578139977355 | Eh |
| Two Electron Energy | 17866.48499675754283 | Eh |
| Potential Energy | -16640.09542388667614 | Eh |
| Kinetic Energy | 8309.38290167822743 | Eh |
| Virial Ratio | 2.00256693195904 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.138997191 | -36.194357859 | 6.944639331 |
| y | 17.350175589 | -14.556340162 | 2.793835427 |
| z | -43.330691543 | 34.190243988 | -9.140447556 |
| μ [Debye] | 30.029954477 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -8330.71252221 | Eh |
| Dispersion correction | -0.21172973 | Eh |
| Final Single Point Energy | -8330.92425194 | Eh |
| CPCM Dielectric | -0.08025688 | Eh |
| Nuclear Repulsion | 14704.79852909 | Eh |
| <S^2> | 8.76 | (expected value: 8.75) |
Report data
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