GENERAL INFO
| Title: | /Catalytic_cycle/ZnZn Int2_ZnZn_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215991 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C30H43IN4O5Zn2 |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Zn1 | I85 | 2.934961 |
| Zn1 | N17 | 2.123388 |
| Zn1 | N9 | 2.122420 |
| Zn1 | O3 | 2.067358 |
| Zn1 | O24 | 2.057587 |
| Zn2 | O24 | 2.158372 |
| Zn2 | O3 | 2.128889 |
| Zn2 | N37 | 2.126399 |
| Zn2 | N29 | 2.119341 |
| Zn2 | O62 | 1.931351 |
| O3 | C4 | 1.330317 |
| C4 | C42 | 1.430431 |
| C4 | C5 | 1.430029 |
| C5 | C6 | 1.503967 |
| C5 | C45 | 1.406632 |
| C6 | N9 | 1.484782 |
| C6 | H7 | 1.112667 |
| C6 | H8 | 1.111480 |
| N9 | C11 | 1.477276 |
| N9 | H10 | 1.033916 |
| C11 | C58 | 1.527170 |
| C11 | H13 | 1.114256 |
| C11 | H12 | 1.110453 |
| C14 | C58 | 1.527033 |
| C14 | N17 | 1.476885 |
| C14 | H15 | 1.114274 |
| C14 | H16 | 1.110507 |
| N17 | C19 | 1.482627 |
| N17 | H18 | 1.034312 |
| C19 | C22 | 1.503404 |
| C19 | H21 | 1.112815 |
| C19 | H20 | 1.110145 |
| C22 | C23 | 1.432506 |
| C22 | C47 | 1.407097 |
| C23 | C25 | 1.432407 |
| C23 | O24 | 1.331948 |
| C25 | C26 | 1.504122 |
| C25 | C49 | 1.406450 |
| C26 | N29 | 1.485065 |
| C26 | H27 | 1.114113 |
| C26 | H28 | 1.112597 |
| N29 | C31 | 1.473911 |
| N29 | H30 | 1.034527 |
| C31 | C59 | 1.526634 |
| C31 | H33 | 1.115219 |
| C31 | H32 | 1.111369 |
| C34 | C59 | 1.526433 |
| C34 | N37 | 1.473517 |
| C34 | H35 | 1.115391 |
| C34 | H36 | 1.111319 |
| N37 | C39 | 1.484800 |
| N37 | H38 | 1.034131 |
| C39 | C42 | 1.504690 |
| C39 | H40 | 1.114328 |
| C39 | H41 | 1.112603 |
| C42 | C43 | 1.406088 |
| C43 | C60 | 1.402815 |
| C43 | H44 | 1.102412 |
| C45 | C60 | 1.402319 |
| C45 | H46 | 1.102511 |
| C47 | C61 | 1.401245 |
| C47 | H48 | 1.102554 |
| C49 | C61 | 1.401984 |
| C49 | H50 | 1.102440 |
| O51 | C64 | 1.478330 |
| O51 | C52 | 1.330943 |
| C52 | C54 | 1.506603 |
| C52 | O53 | 1.239036 |
| C54 | H55 | 1.110802 |
| C54 | H56 | 1.106105 |
| C54 | H57 | 1.104739 |
| C58 | H81 | 1.112704 |
| C58 | H80 | 1.109474 |
| C59 | H83 | 1.113133 |
| C59 | H82 | 1.109540 |
| C60 | H79 | 1.099989 |
| C61 | H84 | 1.099982 |
| O62 | C63 | 1.401887 |
| C63 | C65 | 1.552309 |
| C63 | C64 | 1.545504 |
| C63 | H66 | 1.121280 |
| C64 | C67 | 1.537771 |
| C64 | H68 | 1.097421 |
| C65 | C69 | 1.543992 |
| C65 | H70 | 1.110822 |
| C65 | H71 | 1.110311 |
| C67 | C72 | 1.539527 |
| C67 | H73 | 1.110796 |
| C67 | H74 | 1.109050 |
| C69 | C72 | 1.533313 |
| C69 | H76 | 1.113010 |
| C69 | H75 | 1.110693 |
| C72 | H77 | 1.110480 |
| C72 | H78 | 1.109707 |
Solvation input
| CPCM Dielectric | -0.02659870Eh |
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 | -5622.30075439 | Eh |
| Nuclear Repulsion | 8549.74176397 | Eh |
| Electronic Energy | -14172.04251836 | Eh |
| One Electron Energy | -24944.38806726 | Eh |
| Two Electron Energy | 10772.34554890 | Eh |
| Potential Energy | -11045.17353606 | Eh |
| Kinetic Energy | 5422.87278167 | Eh |
| Virial Ratio | 2.03677534 | |
| Dispersion correction | -0.244461225 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 105.41890 | -106.88239 | -1.46348 |
| y | -25.10862 | 24.97061 | -0.13801 |
| z | 223.34897 | -222.10522 | 1.24375 |
| μ [Debye] | 4.89435 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5622.30075439 | Eh |
| Final Single Point Energy | -5622.54521562 | |
| CPCM Dielectric | -0.0265987 | Eh |
| Nuclear Repulsion | 8549.74176397 | Eh |
| Dispersion correction | -0.244461225 | Eh |
Report data
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