GENERAL INFO
| Title: | /Catalytic_cycle/ZnMg Int2_ZnMg_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216029 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C30H43IMgN4O5Zn |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Zn1 | O53 | 2.245322 |
| Zn1 | N17 | 2.119457 |
| Zn1 | N9 | 2.115998 |
| Zn1 | O24 | 2.082986 |
| Zn1 | O3 | 2.081656 |
| Mg2 | N37 | 2.191078 |
| Mg2 | N29 | 2.176615 |
| Mg2 | O24 | 2.088992 |
| Mg2 | O3 | 2.053271 |
| Mg2 | O62 | 1.938223 |
| O3 | C4 | 1.332312 |
| C4 | C42 | 1.430445 |
| C4 | C5 | 1.428382 |
| C5 | C6 | 1.504383 |
| C5 | C45 | 1.406828 |
| C6 | N9 | 1.486128 |
| C6 | H7 | 1.112332 |
| C6 | H8 | 1.111537 |
| N9 | C11 | 1.476562 |
| N9 | H10 | 1.034080 |
| C11 | C58 | 1.527308 |
| C11 | H13 | 1.114259 |
| C11 | H12 | 1.110607 |
| C14 | C58 | 1.526643 |
| C14 | N17 | 1.477805 |
| C14 | H15 | 1.114131 |
| C14 | H16 | 1.110822 |
| N17 | C19 | 1.481110 |
| N17 | H18 | 1.035065 |
| C19 | C22 | 1.504515 |
| C19 | H21 | 1.112760 |
| C19 | H20 | 1.108930 |
| C22 | C23 | 1.430903 |
| C22 | C47 | 1.408559 |
| C23 | C25 | 1.432360 |
| C23 | O24 | 1.335427 |
| C25 | C26 | 1.504902 |
| C25 | C49 | 1.405793 |
| C26 | N29 | 1.486511 |
| C26 | H27 | 1.113996 |
| C26 | H28 | 1.112667 |
| N29 | C31 | 1.474115 |
| N29 | H30 | 1.033026 |
| C31 | C59 | 1.528355 |
| C31 | H33 | 1.115731 |
| C31 | H32 | 1.111085 |
| C34 | C59 | 1.527703 |
| C34 | N37 | 1.475307 |
| C34 | H35 | 1.115704 |
| C34 | H36 | 1.111144 |
| N37 | C39 | 1.484886 |
| N37 | H38 | 1.033551 |
| C39 | C42 | 1.506783 |
| C39 | H40 | 1.114838 |
| C39 | H41 | 1.113143 |
| C42 | C43 | 1.406797 |
| C43 | C60 | 1.403137 |
| C43 | H44 | 1.102387 |
| C45 | C60 | 1.402081 |
| C45 | H46 | 1.102446 |
| C47 | C61 | 1.400624 |
| C47 | H48 | 1.102465 |
| C49 | C61 | 1.402487 |
| C49 | H50 | 1.102315 |
| O51 | C64 | 1.473107 |
| O51 | C52 | 1.325479 |
| C52 | C54 | 1.507168 |
| C52 | O53 | 1.241259 |
| C54 | H55 | 1.110388 |
| C54 | H56 | 1.106462 |
| C54 | H57 | 1.104330 |
| C58 | H81 | 1.112734 |
| C58 | H80 | 1.109405 |
| C59 | H83 | 1.113216 |
| C59 | H82 | 1.109801 |
| C60 | H79 | 1.100066 |
| C61 | H84 | 1.099998 |
| O62 | C63 | 1.382876 |
| C63 | C64 | 1.573544 |
| C63 | C65 | 1.541130 |
| C63 | H66 | 1.127572 |
| C64 | C67 | 1.529074 |
| C64 | H68 | 1.101605 |
| C65 | C69 | 1.543102 |
| C65 | H70 | 1.113169 |
| C65 | H71 | 1.110119 |
| C67 | C72 | 1.535312 |
| C67 | H73 | 1.111870 |
| C67 | H74 | 1.110658 |
| C69 | C72 | 1.549561 |
| C69 | H76 | 1.111415 |
| C69 | H75 | 1.108531 |
| C72 | H78 | 1.109970 |
| C72 | H77 | 1.109537 |
Solvation input
| CPCM Dielectric | -0.02615210Eh |
Parameters: |
|
| Epsilon | 3.0473 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Zn | 2.1000 |
| Mg | 1.7300 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
| I | 1.9800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4042.82146942 | Eh |
| Nuclear Repulsion | 7670.69292059 | Eh |
| Electronic Energy | -11713.51439001 | Eh |
| One Electron Energy | -20983.17571366 | Eh |
| Two Electron Energy | 9269.66132364 | Eh |
| Potential Energy | -7888.29426189 | Eh |
| Kinetic Energy | 3845.47279247 | Eh |
| Virial Ratio | 2.05131974 | |
| Dispersion correction | -0.244462010 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 103.73604 | -105.63188 | -1.89585 |
| y | -20.64748 | 20.73531 | 0.08782 |
| z | 216.78115 | -215.47890 | 1.30226 |
| μ [Debye] | 5.85045 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4042.82146942 | Eh |
| Final Single Point Energy | -4043.06593143 | |
| CPCM Dielectric | -0.0261521 | Eh |
| Nuclear Repulsion | 7670.69292059 | Eh |
| Dispersion correction | -0.244462010 | Eh |
Report data
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