GENERAL INFO
| Title: | /Catalytic_cycle/ZnMg Int4_ZnMg |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216026 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C31H43IMgN4O7Zn |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Zn1 | I88 | 2.648291 |
| Zn1 | N9 | 2.161388 |
| Zn1 | N17 | 2.149652 |
| Zn1 | O24 | 2.104457 |
| Zn1 | O3 | 2.066181 |
| Mg2 | N29 | 2.204076 |
| Mg2 | N37 | 2.200852 |
| Mg2 | O3 | 2.064293 |
| Mg2 | O24 | 2.053564 |
| Mg2 | O87 | 1.951859 |
| O3 | C4 | 1.340231 |
| C4 | C42 | 1.428433 |
| C4 | C5 | 1.426313 |
| C5 | C6 | 1.499371 |
| C5 | C45 | 1.406120 |
| C6 | N9 | 1.492546 |
| C6 | H8 | 1.112392 |
| C6 | H7 | 1.112380 |
| N9 | C11 | 1.479973 |
| N9 | H10 | 1.033413 |
| C11 | C58 | 1.527488 |
| C11 | H13 | 1.113880 |
| C11 | H12 | 1.110917 |
| C14 | C58 | 1.528751 |
| C14 | N17 | 1.477414 |
| C14 | H15 | 1.114520 |
| C14 | H16 | 1.111248 |
| N17 | C19 | 1.492456 |
| N17 | H18 | 1.033949 |
| C19 | C22 | 1.499197 |
| C19 | H21 | 1.112386 |
| C19 | H20 | 1.111770 |
| C22 | C23 | 1.425545 |
| C22 | C47 | 1.405378 |
| C23 | C25 | 1.425566 |
| C23 | O24 | 1.341107 |
| C25 | C26 | 1.502216 |
| C25 | C49 | 1.406858 |
| C26 | N29 | 1.484839 |
| C26 | H28 | 1.114242 |
| C26 | H27 | 1.111500 |
| N29 | C31 | 1.476142 |
| N29 | H30 | 1.036221 |
| C31 | C59 | 1.526979 |
| C31 | H33 | 1.116729 |
| C31 | H32 | 1.109415 |
| C34 | C59 | 1.528367 |
| C34 | N37 | 1.473239 |
| C34 | H35 | 1.116865 |
| C34 | H36 | 1.111230 |
| N37 | C39 | 1.484958 |
| N37 | H38 | 1.033896 |
| C39 | C42 | 1.505432 |
| C39 | H41 | 1.114060 |
| C39 | H40 | 1.113189 |
| C42 | C43 | 1.406495 |
| C43 | C60 | 1.402015 |
| C43 | H44 | 1.102129 |
| C45 | C60 | 1.400078 |
| C45 | H46 | 1.102407 |
| C47 | C61 | 1.400956 |
| C47 | H48 | 1.102261 |
| C49 | C61 | 1.402276 |
| C49 | H50 | 1.101978 |
| O51 | C64 | 1.450608 |
| O51 | C52 | 1.366590 |
| C52 | C54 | 1.510106 |
| C52 | O53 | 1.215920 |
| C54 | H56 | 1.109417 |
| C54 | H57 | 1.106389 |
| C54 | H55 | 1.103850 |
| C58 | H81 | 1.112478 |
| C58 | H80 | 1.109787 |
| C59 | H83 | 1.113788 |
| C59 | H82 | 1.109887 |
| C60 | H79 | 1.099506 |
| C61 | H84 | 1.099524 |
| O62 | C63 | 1.434830 |
| O62 | C85 | 1.421506 |
| C63 | C65 | 1.534008 |
| C63 | C64 | 1.533860 |
| C63 | H66 | 1.114491 |
| C64 | C67 | 1.529826 |
| C64 | H68 | 1.107170 |
| C65 | C69 | 1.536917 |
| C65 | H70 | 1.110193 |
| C65 | H71 | 1.108771 |
| C67 | C72 | 1.537627 |
| C67 | H73 | 1.113272 |
| C67 | H74 | 1.107943 |
| C69 | C72 | 1.537389 |
| C69 | H76 | 1.114331 |
| C69 | H75 | 1.110229 |
| C72 | H78 | 1.112266 |
| C72 | H77 | 1.110192 |
| C85 | O87 | 1.284892 |
| C85 | O86 | 1.224046 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4229.01417873 | Eh |
| Nuclear Repulsion | 8259.17360049 | Eh |
| Electronic Energy | -12488.18777923 | Eh |
| One Electron Energy | -22408.92073041 | Eh |
| Two Electron Energy | 9920.73295119 | Eh |
| Potential Energy | -8246.81795254 | Eh |
| Kinetic Energy | 4017.80377381 | Eh |
| Virial Ratio | 2.05256862 | |
| Dispersion correction | -0.241898236 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -240.87415 | 244.09655 | 3.22240 |
| y | 22.59129 | -23.99074 | -1.39945 |
| z | 150.06599 | -151.04972 | -0.98373 |
| μ [Debye] | 9.27322 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4229.01417873 | Eh |
| Nuclear Repulsion | 8259.17360049 | Eh |
| Zero point vibrational energy | 0.7113094 | Eh |
| Dispersion correction | -0.241898236 | Eh |
Report data
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