GENERAL INFO
| Title: | NiCu_Inv_Ni2_2_NBO_Nspecific |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451561 |
| 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 | N36 | 2.021742 |
| Cu1 | N26 | 2.042775 |
| Cu1 | O69 | 1.960135 |
| Cu1 | O73 | 1.998727 |
| Ni2 | O71 | 2.072145 |
| Ni2 | O80 | 2.076741 |
| Ni2 | O69 | 2.039531 |
| Ni2 | N5 | 2.077460 |
| Ni2 | N20 | 2.007416 |
| Ni2 | O70 | 2.099284 |
| Cu3 | O70 | 1.953375 |
| Cu3 | N58 | 2.042423 |
| Cu3 | N68 | 2.015055 |
| Cu3 | O76 | 1.993476 |
| Ni4 | O72 | 2.104985 |
| Ni4 | O70 | 2.031990 |
| Ni4 | N37 | 2.079335 |
| Ni4 | O79 | 2.060795 |
| Ni4 | N52 | 2.005280 |
| Ni4 | O69 | 2.087810 |
| N5 | C6 | 1.338540 |
| N5 | C14 | 1.356506 |
| C6 | H7 | 1.084006 |
| C6 | C8 | 1.392310 |
| C8 | H9 | 1.083844 |
| C8 | C10 | 1.394161 |
| C10 | C12 | 1.390625 |
| C10 | H11 | 1.084654 |
| C12 | C14 | 1.393796 |
| C12 | H13 | 1.083925 |
| C14 | C15 | 1.453852 |
| C15 | N20 | 1.376031 |
| C15 | C16 | 1.380694 |
| C16 | N18 | 1.375950 |
| C16 | H17 | 1.077689 |
| N18 | C19 | 1.407039 |
| N18 | C21 | 1.366034 |
| C19 | N26 | 1.336220 |
| C19 | N20 | 1.319739 |
| C21 | H22 | 1.082066 |
| C21 | C23 | 1.366533 |
| C23 | C25 | 1.415869 |
| C23 | H24 | 1.080937 |
| C25 | C27 | 1.465209 |
| C25 | N26 | 1.341538 |
| C27 | C28 | 1.394048 |
| C27 | N36 | 1.355064 |
| C28 | H29 | 1.082688 |
| C28 | C30 | 1.392592 |
| C30 | C32 | 1.391795 |
| C30 | H31 | 1.084488 |
| C32 | H33 | 1.083703 |
| C32 | C34 | 1.393287 |
| C34 | H35 | 1.083172 |
| C34 | N36 | 1.337010 |
| N37 | C38 | 1.339486 |
| N37 | C46 | 1.357967 |
| C38 | C40 | 1.392207 |
| C38 | H39 | 1.083739 |
| C40 | C42 | 1.393996 |
| C40 | H41 | 1.083774 |
| C42 | C44 | 1.391121 |
| C42 | H43 | 1.084613 |
| C44 | C46 | 1.394353 |
| C44 | H45 | 1.084040 |
| C46 | C47 | 1.454639 |
| C47 | C48 | 1.381184 |
| C47 | N52 | 1.375734 |
| C48 | N50 | 1.375978 |
| C48 | H49 | 1.077901 |
| N50 | C51 | 1.406648 |
| N50 | C53 | 1.365952 |
| C51 | N58 | 1.336414 |
| C51 | N52 | 1.319317 |
| C53 | C55 | 1.366589 |
| C53 | H54 | 1.082121 |
| C55 | H56 | 1.080798 |
| C55 | C57 | 1.414824 |
| C57 | N58 | 1.342065 |
| C57 | C59 | 1.464034 |
| C59 | N68 | 1.355543 |
| C59 | C60 | 1.393403 |
| C60 | C62 | 1.392752 |
| C60 | H61 | 1.082900 |
| C62 | C64 | 1.391629 |
| C62 | H63 | 1.084447 |
| C64 | C66 | 1.393410 |
| C64 | H65 | 1.083634 |
| C66 | H67 | 1.082970 |
| C66 | N68 | 1.337410 |
| O69 | H91 | 0.992397 |
| O70 | H92 | 0.991679 |
| O71 | H93 | 0.996420 |
| O71 | H94 | 0.998130 |
| O72 | H96 | 1.009818 |
| O72 | H95 | 0.970003 |
| O73 | C75 | 1.271685 |
| O74 | C75 | 1.239430 |
| C75 | C117 | 1.561265 |
| O76 | C78 | 1.271608 |
| O77 | C78 | 1.239753 |
| C78 | C109 | 1.561374 |
| O79 | C81 | 1.257572 |
| O80 | C81 | 1.252879 |
| C81 | C113 | 1.558310 |
| O82 | C84 | 1.256014 |
| O83 | C84 | 1.248409 |
| C84 | C101 | 1.565431 |
| O85 | C87 | 1.256052 |
| O86 | C87 | 1.251774 |
| C87 | C97 | 1.565439 |
| O88 | C90 | 1.243141 |
| O89 | C90 | 1.261334 |
| C90 | C105 | 1.571720 |
| C97 | F98 | 1.363508 |
| C97 | F100 | 1.354002 |
| C97 | F99 | 1.361988 |
| C101 | F104 | 1.354057 |
| C101 | F102 | 1.365575 |
| C101 | F103 | 1.361732 |
| C105 | F106 | 1.365373 |
| C105 | F108 | 1.357049 |
| C105 | F107 | 1.365663 |
| C109 | F112 | 1.352819 |
| C109 | F111 | 1.362517 |
| C109 | F110 | 1.352339 |
| C113 | F115 | 1.359860 |
| C113 | F116 | 1.358627 |
| C113 | F114 | 1.349860 |
| C117 | F118 | 1.352658 |
| C117 | F119 | 1.353176 |
| C117 | F120 | 1.362589 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -11539.51803654416108 | Eh |
| Nuclear Repulsion | 28473.93382196770108 | Eh |
| Electronic Energy | -40013.45185386575031 | Eh |
| One Electron Energy | -72832.16256436673575 | Eh |
| Two Electron Energy | 32818.71071050098544 | Eh |
| Potential Energy | -23048.63139028746082 | Eh |
| Kinetic Energy | 11509.11335374329974 | Eh |
| Virial Ratio | 2.00264179193187 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.539622018 | 4.043419440 | 4.583041458 |
| y | 52.720126234 | -39.982466704 | 12.737659530 |
| z | -15.928069744 | 13.076102822 | -2.851966921 |
| μ [Debye] | 35.163821355 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -11539.51803654 | Eh |
| Dispersion correction | -0.39849596 | Eh |
| Final Single Point Energy | -11539.9165325 | Eh |
| Nuclear Repulsion | 28473.93382197 | Eh |
| <S^2> | 12.016 | (expected value: 12) |
Report data
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