GENERAL INFO
| Title: | 3Ni_Ni1-5mem_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451525 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C26H16F15N5Ni3O13 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 7 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ni1 | O5 | 2.047980 |
| Ni1 | N17 | 2.095258 |
| Ni1 | O76 | 2.145762 |
| Ni1 | O9 | 2.059847 |
| Ni1 | N18 | 2.035617 |
| Ni1 | O7 | 2.056523 |
| Ni2 | O13 | 2.077788 |
| Ni2 | O11 | 2.092481 |
| Ni2 | O5 | 2.056231 |
| Ni2 | N4 | 2.069261 |
| Ni2 | O15 | 2.059054 |
| Ni2 | N19 | 2.082772 |
| Ni3 | O14 | 2.048418 |
| Ni3 | O5 | 2.031593 |
| Ni3 | O10 | 2.053044 |
| Ni3 | O8 | 2.050831 |
| Ni3 | O16 | 2.053066 |
| N4 | C46 | 1.337705 |
| N4 | C39 | 1.352620 |
| O5 | H6 | 0.986184 |
| O7 | C48 | 1.255136 |
| O8 | C48 | 1.251752 |
| O9 | C49 | 1.252944 |
| O10 | C49 | 1.254119 |
| O11 | C50 | 1.256925 |
| O12 | C50 | 1.254539 |
| O13 | C51 | 1.252649 |
| O14 | C51 | 1.254014 |
| O15 | C52 | 1.255860 |
| O16 | C52 | 1.251401 |
| N17 | C21 | 1.339984 |
| N17 | C29 | 1.354534 |
| N18 | C33 | 1.326146 |
| N18 | C30 | 1.378625 |
| N19 | C33 | 1.337422 |
| N19 | C38 | 1.341813 |
| N20 | C31 | 1.373422 |
| N20 | C34 | 1.365465 |
| N20 | C33 | 1.408481 |
| C21 | C23 | 1.392208 |
| C21 | H22 | 1.083579 |
| C23 | C25 | 1.394537 |
| C23 | H24 | 1.084015 |
| C25 | H26 | 1.084814 |
| C25 | C27 | 1.390762 |
| C27 | C29 | 1.396180 |
| C27 | H28 | 1.084204 |
| C29 | C30 | 1.454133 |
| C30 | C31 | 1.379388 |
| C31 | H32 | 1.078010 |
| C34 | C36 | 1.364032 |
| C34 | H35 | 1.082160 |
| C36 | H37 | 1.080354 |
| C36 | C38 | 1.417942 |
| C38 | C39 | 1.468755 |
| C39 | C40 | 1.396959 |
| C40 | C42 | 1.391817 |
| C40 | H41 | 1.082535 |
| C42 | C44 | 1.391510 |
| C42 | H43 | 1.084588 |
| C44 | H45 | 1.083987 |
| C44 | C46 | 1.393635 |
| C46 | H47 | 1.082947 |
| C48 | C53 | 1.558866 |
| C49 | C61 | 1.558968 |
| C50 | C65 | 1.561340 |
| C51 | C69 | 1.558958 |
| C52 | C57 | 1.558833 |
| C53 | F54 | 1.350002 |
| C53 | F55 | 1.358627 |
| C53 | F56 | 1.360861 |
| C57 | F59 | 1.349874 |
| C57 | F60 | 1.360306 |
| C57 | F58 | 1.359301 |
| C61 | F62 | 1.349899 |
| C61 | F64 | 1.358822 |
| C61 | F63 | 1.359733 |
| C65 | F67 | 1.358525 |
| C65 | F66 | 1.350510 |
| C65 | F68 | 1.361083 |
| C69 | F72 | 1.349796 |
| C69 | F70 | 1.360029 |
| C69 | F71 | 1.358527 |
| O73 | H75 | 0.972608 |
| O73 | H74 | 0.972477 |
| O76 | H77 | 0.987693 |
| O76 | H78 | 0.971307 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8274.94592526871020 | Eh |
| Nuclear Repulsion | 15169.74018863382844 | Eh |
| Electronic Energy | -23444.68612457437121 | Eh |
| One Electron Energy | -41745.33669339618064 | Eh |
| Two Electron Energy | 18300.65056882180943 | Eh |
| Potential Energy | -16528.41778620988771 | Eh |
| Kinetic Energy | 8253.47186094117933 | Eh |
| Virial Ratio | 2.00260182195921 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.930575320 | 6.939517881 | -1.991057439 |
| y | -18.762513180 | 16.323478906 | -2.439034275 |
| z | -45.449914175 | 37.868423192 | -7.581490983 |
| μ [Debye] | 20.866319925 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -8274.94592527 | Eh |
| Dispersion correction | -0.21713043 | Eh |
| Final Single Point Energy | -8275.1630557 | Eh |
| Nuclear Repulsion | 15169.74018863 | Eh |
| <S^2> | 12.013 | (expected value: 12) |
Report data
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