GENERAL INFO
| Title: | CuNi_Norm_Cu3_2_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451529 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C44H28Cu2F18N10Ni2O16 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 7 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | N5 | 2.050463 |
| Cu1 | N20 | 1.976825 |
| Cu1 | O69 | 1.963767 |
| Cu1 | O73 | 1.983018 |
| Ni2 | O69 | 2.044225 |
| Ni2 | O71 | 2.063236 |
| Ni2 | O80 | 2.081938 |
| Ni2 | N36 | 2.048502 |
| Ni2 | N26 | 2.065264 |
| Ni2 | O70 | 2.091625 |
| Cu3 | N52 | 1.975799 |
| Cu3 | O70 | 1.957065 |
| Cu3 | O76 | 1.976864 |
| Cu3 | N37 | 2.038352 |
| Ni4 | O72 | 2.097105 |
| Ni4 | O70 | 2.034969 |
| Ni4 | O79 | 2.067864 |
| Ni4 | N68 | 2.047776 |
| Ni4 | N58 | 2.065770 |
| Ni4 | O69 | 2.081208 |
| N5 | C14 | 1.356978 |
| N5 | C6 | 1.338679 |
| C6 | C8 | 1.391864 |
| C6 | H7 | 1.083780 |
| C8 | C10 | 1.394168 |
| C8 | H9 | 1.083706 |
| C10 | H11 | 1.084642 |
| C10 | C12 | 1.391718 |
| C12 | C14 | 1.393944 |
| C12 | H13 | 1.084006 |
| C14 | C15 | 1.453242 |
| C15 | N20 | 1.378304 |
| C15 | C16 | 1.378320 |
| C16 | N18 | 1.377426 |
| C16 | H17 | 1.077811 |
| N18 | C19 | 1.402796 |
| N18 | C21 | 1.367811 |
| C19 | N20 | 1.325509 |
| C19 | N26 | 1.333707 |
| C21 | H22 | 1.081863 |
| C21 | C23 | 1.364858 |
| C23 | H24 | 1.080165 |
| C23 | C25 | 1.417151 |
| C25 | N26 | 1.341888 |
| C25 | C27 | 1.466564 |
| C27 | C28 | 1.394285 |
| C27 | N36 | 1.354314 |
| C28 | H29 | 1.082611 |
| C28 | C30 | 1.391441 |
| C30 | C32 | 1.391766 |
| C30 | H31 | 1.084412 |
| C32 | H33 | 1.083773 |
| C32 | C34 | 1.393546 |
| C34 | N36 | 1.337114 |
| C34 | H35 | 1.083443 |
| N37 | C46 | 1.357567 |
| N37 | C38 | 1.339077 |
| C38 | H39 | 1.083504 |
| C38 | C40 | 1.391729 |
| C40 | C42 | 1.394006 |
| C40 | H41 | 1.083662 |
| C42 | C44 | 1.391721 |
| C42 | H43 | 1.084609 |
| C44 | C46 | 1.393294 |
| C44 | H45 | 1.083890 |
| C46 | C47 | 1.452646 |
| C47 | C48 | 1.377663 |
| C47 | N52 | 1.379067 |
| C48 | N50 | 1.377809 |
| C48 | H49 | 1.077810 |
| N50 | C51 | 1.401958 |
| N50 | C53 | 1.367862 |
| C51 | N58 | 1.333781 |
| C51 | N52 | 1.325658 |
| C53 | H54 | 1.081876 |
| C53 | C55 | 1.364943 |
| C55 | C57 | 1.417171 |
| C55 | H56 | 1.080488 |
| C57 | N58 | 1.341561 |
| C57 | C59 | 1.466905 |
| C59 | C60 | 1.394582 |
| C59 | N68 | 1.355659 |
| C60 | H61 | 1.082538 |
| C60 | C62 | 1.392002 |
| C62 | C64 | 1.391503 |
| C62 | H63 | 1.084373 |
| C64 | C66 | 1.393571 |
| C64 | H65 | 1.083723 |
| C66 | H67 | 1.083202 |
| C66 | N68 | 1.338066 |
| O69 | H91 | 0.991823 |
| O70 | H92 | 0.991366 |
| O71 | H93 | 0.997675 |
| O71 | H94 | 0.998703 |
| O72 | H96 | 1.011952 |
| O72 | H95 | 0.970114 |
| O73 | C75 | 1.272561 |
| O74 | C75 | 1.239620 |
| C75 | C117 | 1.560839 |
| O76 | C78 | 1.272796 |
| O77 | C78 | 1.239767 |
| C78 | C109 | 1.560835 |
| O79 | C81 | 1.257038 |
| O80 | C81 | 1.252631 |
| C81 | C113 | 1.558915 |
| O82 | C84 | 1.254928 |
| O83 | C84 | 1.249496 |
| C84 | C101 | 1.565588 |
| O85 | C87 | 1.256933 |
| O86 | C87 | 1.251390 |
| C87 | C97 | 1.565430 |
| O88 | C90 | 1.242729 |
| O89 | C90 | 1.261923 |
| C90 | C105 | 1.571409 |
| C97 | F98 | 1.358863 |
| C97 | F100 | 1.355744 |
| C97 | F99 | 1.365154 |
| C101 | F102 | 1.364784 |
| C101 | F104 | 1.354222 |
| C101 | F103 | 1.362682 |
| C105 | F106 | 1.365275 |
| C105 | F108 | 1.356379 |
| C105 | F107 | 1.365954 |
| C109 | F112 | 1.352557 |
| C109 | F111 | 1.362807 |
| C109 | F110 | 1.352467 |
| C113 | F114 | 1.358515 |
| C113 | F115 | 1.359256 |
| C113 | F116 | 1.349446 |
| C117 | F120 | 1.353751 |
| C117 | F118 | 1.352041 |
| C117 | F119 | 1.362849 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -11539.52988851030204 | Eh |
| Nuclear Repulsion | 28528.50114068547191 | Eh |
| Electronic Energy | -40068.03102350249537 | Eh |
| One Electron Energy | -72941.24311884789495 | Eh |
| Two Electron Energy | 32873.21209534539958 | Eh |
| Potential Energy | -23048.65548563759512 | Eh |
| Kinetic Energy | 11509.12559712729490 | Eh |
| Virial Ratio | 2.00264175511219 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.267079692 | 1.164269094 | 5.431348787 |
| y | 48.897392866 | -37.744849830 | 11.152543036 |
| z | -14.283542936 | 12.084845530 | -2.198697407 |
| μ [Debye] | 32.021917435 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -11539.52988851 | Eh |
| Dispersion correction | -0.40306459 | Eh |
| Final Single Point Energy | -11539.9329531 | Eh |
| Nuclear Repulsion | 28528.50114069 | Eh |
| <S^2> | 12.017 | (expected value: 12) |
Report data
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