GENERAL INFO
| Title: | /Catalytic_cycle/ZnZn Int4_ZnZn_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215987 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C31H43IN4O7Zn2 |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Zn1 | I88 | 2.686241 |
| Zn1 | N9 | 2.146519 |
| Zn1 | N17 | 2.132878 |
| Zn1 | O24 | 2.101080 |
| Zn1 | O3 | 2.057721 |
| Zn2 | N37 | 2.134735 |
| Zn2 | N29 | 2.127304 |
| Zn2 | O3 | 2.126127 |
| Zn2 | O24 | 2.098168 |
| Zn2 | O87 | 1.967167 |
| O3 | C4 | 1.335460 |
| C4 | C42 | 1.430661 |
| C4 | C5 | 1.429792 |
| C5 | C6 | 1.500505 |
| C5 | C45 | 1.405848 |
| C6 | N9 | 1.490858 |
| C6 | H8 | 1.112265 |
| C6 | H7 | 1.111482 |
| N9 | C11 | 1.483857 |
| N9 | H10 | 1.032783 |
| C11 | C58 | 1.525328 |
| C11 | H13 | 1.112526 |
| C11 | H12 | 1.110169 |
| C14 | C58 | 1.526843 |
| C14 | N17 | 1.480984 |
| C14 | H15 | 1.113107 |
| C14 | H16 | 1.110455 |
| N17 | C19 | 1.491207 |
| N17 | H18 | 1.033256 |
| C19 | C22 | 1.499960 |
| C19 | H20 | 1.111471 |
| C19 | H21 | 1.111466 |
| C22 | C23 | 1.427929 |
| C22 | C47 | 1.405105 |
| C23 | C25 | 1.426763 |
| C23 | O24 | 1.338555 |
| C25 | C26 | 1.502257 |
| C25 | C49 | 1.407785 |
| C26 | N29 | 1.483080 |
| C26 | H28 | 1.113271 |
| C26 | H27 | 1.110461 |
| N29 | C31 | 1.477662 |
| N29 | H30 | 1.036526 |
| C31 | C59 | 1.524273 |
| C31 | H33 | 1.114753 |
| C31 | H32 | 1.107729 |
| C34 | C59 | 1.525987 |
| C34 | N37 | 1.474621 |
| C34 | H35 | 1.115123 |
| C34 | H36 | 1.110777 |
| N37 | C39 | 1.481507 |
| N37 | H38 | 1.034004 |
| C39 | C42 | 1.505157 |
| C39 | H41 | 1.113036 |
| C39 | H40 | 1.112094 |
| C42 | C43 | 1.407575 |
| C43 | C60 | 1.402060 |
| C43 | H44 | 1.102323 |
| C45 | C60 | 1.401585 |
| C45 | H46 | 1.102390 |
| C47 | C61 | 1.402222 |
| C47 | H48 | 1.102276 |
| C49 | C61 | 1.402222 |
| C49 | H50 | 1.102309 |
| O51 | C64 | 1.449203 |
| O51 | C52 | 1.366366 |
| C52 | C54 | 1.506607 |
| C52 | O53 | 1.217201 |
| C54 | H56 | 1.110092 |
| C54 | H57 | 1.106494 |
| C54 | H55 | 1.104251 |
| C58 | H81 | 1.112435 |
| C58 | H80 | 1.109563 |
| C59 | H83 | 1.113336 |
| C59 | H82 | 1.109485 |
| C60 | H79 | 1.099957 |
| C61 | H84 | 1.100002 |
| O62 | C63 | 1.438588 |
| O62 | C85 | 1.410280 |
| C63 | C64 | 1.535059 |
| C63 | C65 | 1.532050 |
| C63 | H66 | 1.113285 |
| C64 | C67 | 1.527849 |
| C64 | H68 | 1.106394 |
| C65 | C69 | 1.537578 |
| C65 | H70 | 1.110175 |
| C65 | H71 | 1.108877 |
| C67 | C72 | 1.538233 |
| C67 | H73 | 1.112760 |
| C67 | H74 | 1.109005 |
| C69 | C72 | 1.537657 |
| C69 | H76 | 1.113811 |
| C69 | H75 | 1.110134 |
| C72 | H78 | 1.112551 |
| C72 | H77 | 1.110085 |
| C85 | O87 | 1.287801 |
| C85 | O86 | 1.227898 |
Solvation input
| CPCM Dielectric | -0.03387997Eh |
Parameters: |
|
| Epsilon | 3.0473 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Zn | 2.1000 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
| I | 1.9800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5811.00506309 | Eh |
| Nuclear Repulsion | 9011.23804363 | Eh |
| Electronic Energy | -14822.24310672 | Eh |
| One Electron Energy | -26121.50052037 | Eh |
| Two Electron Energy | 11299.25741366 | Eh |
| Potential Energy | -11421.86840343 | Eh |
| Kinetic Energy | 5610.86334034 | Eh |
| Virial Ratio | 2.03567040 | |
| Dispersion correction | -0.244625164 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 190.77805 | -192.85029 | -2.07224 |
| y | -119.35363 | 122.36974 | 3.01611 |
| z | 163.37510 | -165.25734 | -1.88223 |
| μ [Debye] | 10.45970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5811.00506309 | Eh |
| CPCM Dielectric | -0.03387997 | Eh |
| Nuclear Repulsion | 9011.23804363 | Eh |
| Dispersion correction | -0.244625164 | Eh |
Report data
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