GENERAL INFO
| Title: | (Toluene)K(NTMS2)2ZnCH2Ph+1e |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319946 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C26H51N2KSi4Zn |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C12 | 1.481225 |
| C1 | C10 | 1.398666 |
| C1 | C2 | 1.386124 |
| C2 | C4 | 1.386385 |
| C2 | H3 | 0.929070 |
| C4 | C6 | 1.383768 |
| C4 | H5 | 0.929828 |
| C6 | C8 | 1.368941 |
| C6 | H7 | 0.930269 |
| C8 | C10 | 1.391035 |
| C8 | H9 | 0.931030 |
| C10 | H11 | 0.930119 |
| C12 | H85 | 1.080000 |
| C12 | H13 | 0.970870 |
| C12 | H14 | 0.970533 |
| K15 | Zn16 | 3.357030 |
| K15 | C10 | 3.125886 |
| K15 | C2 | 3.120760 |
| K15 | C59 | 3.090018 |
| K15 | C19 | 3.082005 |
| K15 | C1 | 3.019936 |
| K15 | N44 | 2.863250 |
| K15 | N17 | 2.782501 |
| K15 | H62 | 2.656823 |
| Zn16 | C82 | 2.013236 |
| Zn16 | N17 | 2.010224 |
| Zn16 | N44 | 1.984653 |
| N17 | Si31 | 1.724347 |
| N17 | Si18 | 1.702953 |
| Si18 | C19 | 1.861398 |
| Si18 | C23 | 1.860597 |
| Si18 | C27 | 1.853080 |
| C19 | H20 | 0.960213 |
| C19 | H21 | 0.960164 |
| C19 | H22 | 0.959707 |
| C23 | H25 | 0.960992 |
| C23 | H26 | 0.960435 |
| C23 | H24 | 0.960127 |
| C27 | H28 | 0.960936 |
| C27 | H29 | 0.960272 |
| C27 | H30 | 0.959229 |
| Si31 | C40 | 1.882403 |
| Si31 | C36 | 1.874417 |
| Si31 | C32 | 1.857664 |
| C32 | H33 | 0.960803 |
| C32 | H34 | 0.959871 |
| C32 | H35 | 0.958605 |
| C36 | H39 | 0.960006 |
| C36 | H37 | 0.959753 |
| C36 | H38 | 0.959679 |
| C40 | H43 | 0.959378 |
| C40 | H41 | 0.959372 |
| C40 | H42 | 0.959261 |
| N44 | Si45 | 1.710927 |
| N44 | Si58 | 1.703692 |
| Si45 | C46 | 1.887462 |
| Si45 | C50 | 1.863459 |
| Si45 | C54 | 1.862705 |
| C46 | H48 | 0.960883 |
| C46 | H47 | 0.960067 |
| C46 | H49 | 0.959867 |
| C50 | H51 | 0.960899 |
| C50 | H53 | 0.960772 |
| C50 | H52 | 0.959215 |
| C54 | H56 | 0.960106 |
| C54 | H55 | 0.960027 |
| C54 | H57 | 0.957893 |
| Si58 | C67 | 1.880755 |
| Si58 | C59 | 1.871325 |
| Si58 | C63 | 1.862407 |
| C59 | H62 | 0.960324 |
| C59 | H61 | 0.960117 |
| C59 | H60 | 0.959408 |
| C63 | H64 | 0.961312 |
| C63 | H65 | 0.960081 |
| C63 | H66 | 0.959495 |
| C67 | H68 | 0.960086 |
| C67 | H69 | 0.959918 |
| C67 | H70 | 0.959624 |
| C71 | C82 | 1.481225 |
| C71 | C80 | 1.398665 |
| C71 | C72 | 1.386125 |
| C72 | C74 | 1.386386 |
| C72 | H73 | 0.929069 |
| C74 | C76 | 1.383768 |
| C74 | H75 | 0.929827 |
| C76 | C78 | 1.368941 |
| C76 | H77 | 0.930269 |
| C78 | C80 | 1.391035 |
| C78 | H79 | 0.931030 |
| C80 | H81 | 0.930120 |
| C82 | H83 | 0.970870 |
| C82 | H84 | 0.970533 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4662.37365181 | Eh |
| Nuclear Repulsion | 6246.77948702 | Eh |
| Electronic Energy | -10909.15313883 | Eh |
| One Electron Energy | -18922.75525865 | Eh |
| Two Electron Energy | 8013.60211982 | Eh |
| Potential Energy | -9331.76537311 | Eh |
| Kinetic Energy | 4669.39172130 | Eh |
| Virial Ratio | 1.99849701 | |
| MP2 Energy | -4665.7003216 | Eh |
| Dispersion correction | -0.108219797 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.65832 | 10.03062 | 6.37230 |
| y | -0.52170 | -1.61852 | -2.14023 |
| z | -7.15982 | 8.32309 | 1.16327 |
| μ [Debye] | 17.34021 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -4662.37365181 | Eh |
| Final Single Point Energy | -4665.80854139 | |
| Nuclear Repulsion | 6246.77948702 | Eh |
| <S^2> | 0.75 | (expected value: 0.75) |
| MP2 Energy | -4665.7003216 | Eh |
| Dispersion correction | -0.108219797 | Eh |
Report data
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