GENERAL INFO
| Title: | M3_Orca |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/385 |
| Program: | Orca 3.0.2 - RELEASE |
| Author: | Borowski, Tomasz |
| Formula: | C 21 H 49 Fe 1 N 7 O 11 |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP Grid 5 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C2 | 1.090001 |
| C2 | C5 | 1.485734 |
| C2 | H4 | 1.099211 |
| C2 | H3 | 1.096678 |
| C5 | N6 | 1.397799 |
| C5 | C11 | 1.373757 |
| N6 | C8 | 1.377174 |
| N6 | H7 | 1.017244 |
| C8 | N10 | 1.331218 |
| C8 | H9 | 1.075943 |
| N10 | Fe54 | 2.183494 |
| N10 | C11 | 1.391817 |
| C11 | H12 | 1.077415 |
| H13 | C14 | 1.090000 |
| C14 | C17 | 1.543674 |
| C14 | H16 | 1.098226 |
| C14 | H15 | 1.094281 |
| C17 | C20 | 1.523032 |
| C17 | H19 | 1.098423 |
| C17 | H18 | 1.092996 |
| C20 | O21 | 1.324557 |
| C20 | O22 | 1.271113 |
| O21 | Fe54 | 2.120531 |
| H23 | C24 | 1.090001 |
| C24 | C27 | 1.545638 |
| C24 | H25 | 1.099072 |
| C24 | H26 | 1.096569 |
| C27 | C30 | 1.550955 |
| C27 | H29 | 1.096685 |
| C27 | H28 | 1.096539 |
| C30 | N33 | 1.478256 |
| C30 | H31 | 1.097903 |
| C30 | H32 | 1.092159 |
| N33 | C35 | 1.336731 |
| N33 | H34 | 1.025030 |
| C35 | N39 | 1.354974 |
| C35 | N36 | 1.344710 |
| N36 | H37 | 1.032945 |
| N36 | H38 | 1.020587 |
| N39 | H41 | 1.016691 |
| N39 | H40 | 1.016232 |
| H42 | C43 | 1.089998 |
| C43 | C46 | 1.491890 |
| C43 | H45 | 1.099841 |
| C43 | H44 | 1.094168 |
| C46 | N47 | 1.400751 |
| C46 | C52 | 1.375097 |
| N47 | C49 | 1.368533 |
| N47 | H48 | 1.018443 |
| C49 | N51 | 1.338565 |
| C49 | H50 | 1.073298 |
| N51 | Fe54 | 2.213077 |
| N51 | C52 | 1.400822 |
| C52 | H53 | 1.079589 |
| Fe54 | O59 | 1.992052 |
| O55 | C56 | 1.320688 |
| C56 | C58 | 1.388964 |
| C56 | H57 | 1.090068 |
| C58 | C60 | 1.418856 |
| C58 | O59 | 1.390048 |
| C60 | C62 | 1.507212 |
| C60 | O61 | 1.305125 |
| C62 | C65 | 1.550932 |
| C62 | H63 | 1.097813 |
| C62 | H64 | 1.095593 |
| C65 | C68 | 1.532743 |
| C65 | H67 | 1.096859 |
| C65 | H66 | 1.095737 |
| C68 | H69 | 1.100390 |
| C68 | H71 | 1.097029 |
| C68 | H70 | 1.096573 |
| O72 | H73 | 1.018551 |
| O72 | H74 | 1.007307 |
| O75 | H76 | 1.008316 |
| O75 | H77 | 0.994587 |
| O78 | H80 | 0.991032 |
| O78 | H79 | 0.980587 |
| O81 | H83 | 0.996189 |
| O81 | H82 | 0.995401 |
| O84 | H86 | 1.034716 |
| O84 | H85 | 1.015250 |
| O87 | H88 | 1.005206 |
| O87 | H89 | 0.985856 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3303.10200513 | Eh |
| Nuclear Repulsion | 6180.24926925 | Eh |
| Electronic Energy | -9483.35127438 | Eh |
| One Electron Energy | -16915.91323306 | Eh |
| Two Electron Energy | 7432.56195868 | Eh |
| Potential Energy | -6589.69234234 | Eh |
| Kinetic Energy | 3286.59033721 | Eh |
| Virial Ratio | 2.00502395 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.73232 | 29.31740 | 3.58508 |
| y | 16.33849 | -21.67966 | -5.34116 |
| z | -9.29731 | 4.23995 | -5.05736 |
| μ [Debye] | 20.79895 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3303.10200513 | Eh |
| Nuclear Repulsion | 6180.24926925 | Eh |
| <S^2> | 6.009 | (expected value: 6) |
Report data
This HTML file
