GENERAL INFO
| Title: | /Catalytic_cycle/ZnZn Int3_ZnZn_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215988 |
| 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 | 2.693175 |
| Zn1 | N9 | 2.141452 |
| Zn1 | N17 | 2.140991 |
| Zn1 | O24 | 2.082209 |
| Zn1 | O3 | 2.049762 |
| Zn2 | N37 | 2.176122 |
| Zn2 | O24 | 2.148385 |
| Zn2 | N29 | 2.131051 |
| Zn2 | O3 | 2.074950 |
| Zn2 | O62 | 1.913271 |
| O3 | C4 | 1.332911 |
| C4 | C42 | 1.429524 |
| C4 | C5 | 1.428571 |
| C5 | C6 | 1.500415 |
| C5 | C45 | 1.405355 |
| C6 | N9 | 1.492300 |
| C6 | H8 | 1.111715 |
| C6 | H7 | 1.111529 |
| N9 | C11 | 1.482018 |
| N9 | H10 | 1.032894 |
| C11 | C58 | 1.526318 |
| C11 | H13 | 1.112925 |
| C11 | H12 | 1.110317 |
| C14 | C58 | 1.526350 |
| C14 | N17 | 1.481905 |
| C14 | H15 | 1.113010 |
| C14 | H16 | 1.110377 |
| N17 | C19 | 1.488941 |
| N17 | H18 | 1.033216 |
| C19 | C22 | 1.500336 |
| C19 | H20 | 1.112204 |
| C19 | H21 | 1.111759 |
| C22 | C23 | 1.428344 |
| C22 | C47 | 1.405689 |
| C23 | C25 | 1.427715 |
| C23 | O24 | 1.336951 |
| C25 | C26 | 1.502917 |
| C25 | C49 | 1.406988 |
| C26 | N29 | 1.485171 |
| C26 | H28 | 1.112620 |
| C26 | H27 | 1.112279 |
| N29 | C31 | 1.476057 |
| N29 | H30 | 1.035529 |
| C31 | C59 | 1.526088 |
| C31 | H33 | 1.115394 |
| C31 | H32 | 1.111231 |
| C34 | C59 | 1.526262 |
| C34 | N37 | 1.471473 |
| C34 | H35 | 1.115951 |
| C34 | H36 | 1.111271 |
| N37 | C39 | 1.481274 |
| N37 | H38 | 1.033594 |
| C39 | C42 | 1.504925 |
| C39 | H40 | 1.114482 |
| C39 | H41 | 1.113856 |
| C42 | C43 | 1.407539 |
| C43 | C60 | 1.402654 |
| C43 | H44 | 1.102479 |
| C45 | C60 | 1.402375 |
| C45 | H46 | 1.102440 |
| C47 | C61 | 1.402067 |
| C47 | H48 | 1.102373 |
| C49 | C61 | 1.402426 |
| C49 | H50 | 1.102323 |
| O51 | C64 | 1.449599 |
| O51 | C52 | 1.360724 |
| C52 | C54 | 1.503897 |
| C52 | O53 | 1.220756 |
| C54 | H56 | 1.110533 |
| C54 | H57 | 1.105748 |
| C54 | H55 | 1.104759 |
| C58 | H81 | 1.112412 |
| C58 | H80 | 1.109585 |
| C59 | H83 | 1.113263 |
| C59 | H82 | 1.109542 |
| C60 | H79 | 1.100074 |
| C61 | H84 | 1.099998 |
| O62 | C63 | 1.386856 |
| C63 | C65 | 1.542891 |
| C63 | C64 | 1.542768 |
| C63 | H66 | 1.127127 |
| C64 | C67 | 1.525616 |
| C64 | H68 | 1.109200 |
| C65 | C69 | 1.536016 |
| C65 | H71 | 1.111737 |
| C65 | H70 | 1.111032 |
| C67 | C72 | 1.537524 |
| C67 | H73 | 1.113229 |
| C67 | H74 | 1.110369 |
| C69 | C72 | 1.537328 |
| C69 | H76 | 1.114265 |
| C69 | H75 | 1.111050 |
| C72 | H78 | 1.113069 |
| C72 | H77 | 1.110603 |
| C85 | O86 | 1.178017 |
| C85 | O87 | 1.176024 |
Solvation input
| CPCM Dielectric | -0.02698640Eh |
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 | -5810.98971538 | Eh |
| Nuclear Repulsion | 9215.85359873 | Eh |
| Electronic Energy | -15026.84331410 | Eh |
| One Electron Energy | -26531.46594329 | Eh |
| Two Electron Energy | 11504.62262919 | Eh |
| Potential Energy | -11421.88005585 | Eh |
| Kinetic Energy | 5610.89034047 | Eh |
| Virial Ratio | 2.03566268 | |
| Dispersion correction | -0.251201505 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 177.27950 | -178.84880 | -1.56930 |
| y | -116.34159 | 118.67439 | 2.33279 |
| z | 167.02042 | -168.15685 | -1.13643 |
| μ [Debye] | 7.70802 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5810.98971538 | Eh |
| Final Single Point Energy | -5811.24091688 | |
| CPCM Dielectric | -0.0269864 | Eh |
| Nuclear Repulsion | 9215.85359873 | Eh |
| Dispersion correction | -0.251201505 | Eh |
Report data
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