GENERAL INFO
| Title: | /n_2 Doubly_charged_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330835 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C2H10B24F24N2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.087368 |
| C1 | H3 | 1.087436 |
| C1 | N59 | 1.492361 |
| C1 | C4 | 1.529778 |
| C4 | H6 | 1.087319 |
| C4 | H5 | 1.087432 |
| C4 | N10 | 1.492188 |
| H7 | N10 | 1.032461 |
| H8 | N10 | 1.016201 |
| H9 | N10 | 1.032860 |
| B11 | B20 | 1.772087 |
| B11 | B34 | 1.790016 |
| B11 | F31 | 1.380446 |
| B11 | B19 | 1.791705 |
| B11 | B16 | 1.803083 |
| B11 | B14 | 1.786795 |
| B12 | B15 | 1.771887 |
| B12 | F25 | 1.380421 |
| B12 | B19 | 1.791498 |
| B12 | B34 | 1.790104 |
| B12 | B18 | 1.803234 |
| B12 | B13 | 1.786955 |
| B13 | B17 | 1.798859 |
| B13 | F21 | 1.378924 |
| B13 | B18 | 1.790496 |
| B13 | B14 | 1.792935 |
| B13 | B19 | 1.800139 |
| B14 | B16 | 1.790439 |
| B14 | F23 | 1.378922 |
| B14 | B17 | 1.798962 |
| B14 | B19 | 1.800107 |
| B15 | B33 | 1.776998 |
| B15 | B18 | 1.768182 |
| B15 | F28 | 1.422814 |
| B15 | B20 | 1.780668 |
| B15 | B34 | 1.773865 |
| B16 | B33 | 1.796167 |
| B16 | F32 | 1.380148 |
| B16 | B17 | 1.790815 |
| B16 | B20 | 1.768020 |
| B17 | B33 | 1.790470 |
| B17 | F22 | 1.379164 |
| B17 | B18 | 1.790845 |
| B18 | B33 | 1.796102 |
| B18 | F26 | 1.380126 |
| B19 | F24 | 1.379049 |
| B19 | B34 | 1.786687 |
| B20 | B34 | 1.774220 |
| B20 | F27 | 1.422400 |
| B20 | B33 | 1.776854 |
| F29 | B33 | 1.394192 |
| F30 | B34 | 1.399894 |
| B35 | B43 | 1.777141 |
| B35 | F55 | 1.394250 |
| B35 | B40 | 1.796214 |
| B35 | B44 | 1.790494 |
| B35 | B58 | 1.796117 |
| B35 | B38 | 1.776985 |
| B36 | B43 | 1.771833 |
| B36 | F49 | 1.380412 |
| B36 | B42 | 1.791553 |
| B36 | B37 | 1.790204 |
| B36 | B58 | 1.803084 |
| B36 | B39 | 1.786883 |
| B37 | B43 | 1.773824 |
| B37 | B38 | 1.774124 |
| B37 | B41 | 1.789933 |
| B37 | F45 | 1.399782 |
| B37 | B42 | 1.786696 |
| B38 | B43 | 1.780859 |
| B38 | F47 | 1.422472 |
| B38 | B41 | 1.772037 |
| B38 | B40 | 1.768121 |
| B39 | B44 | 1.798798 |
| B39 | F52 | 1.378936 |
| B39 | B58 | 1.790479 |
| B39 | B57 | 1.792939 |
| B39 | B42 | 1.800192 |
| B40 | F56 | 1.380146 |
| B40 | B57 | 1.790319 |
| B40 | B44 | 1.790779 |
| B40 | B41 | 1.803252 |
| B41 | F46 | 1.380428 |
| B41 | B42 | 1.791492 |
| B41 | B57 | 1.786886 |
| B42 | F50 | 1.379057 |
| B42 | B57 | 1.800171 |
| B43 | F48 | 1.422879 |
| B43 | B58 | 1.768192 |
| B44 | B58 | 1.790968 |
| B44 | F51 | 1.379147 |
| B44 | B57 | 1.798939 |
| F53 | B57 | 1.378934 |
| F54 | B58 | 1.380136 |
| N59 | H61 | 1.016186 |
| N59 | H60 | 1.032525 |
| N59 | H62 | 1.032928 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3188.08892020202893 | Eh |
| Nuclear Repulsion | 7207.66391728325925 | Eh |
| Electronic Energy | -10395.75291027925596 | Eh |
| One Electron Energy | -18854.25338994201957 | Eh |
| Two Electron Energy | 8458.50047966276361 | Eh |
| Potential Energy | -6364.77698210844665 | Eh |
| Kinetic Energy | 3176.68806190641772 | Eh |
| Virial Ratio | 2.00358891338194 | |
| Dispersion correction | -0.226115946 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3188.0889202 | Eh |
| Final Single Point Energy | -3188.31503072 | |
| Nuclear Repulsion | 7207.66391728 | Eh |
| Dispersion correction | -0.226115946 | Eh |
Report data
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