GENERAL INFO
| Title: | M1_Orca |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/386 |
| Program: | Orca 3.0.2 - RELEASE |
| Author: | Borowski, Tomasz |
| Formula: | C 29 H 67 Fe 1 N 12 O 11 |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP Grid 5 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C2 | 1.090000 |
| C2 | C5 | 1.493617 |
| C2 | H4 | 1.096988 |
| C2 | H3 | 1.093076 |
| C5 | N6 | 1.392157 |
| C5 | C11 | 1.382392 |
| N6 | C8 | 1.362553 |
| N6 | H7 | 1.022398 |
| C8 | N10 | 1.334750 |
| C8 | H9 | 1.076119 |
| N10 | Fe85 | 2.207952 |
| N10 | C11 | 1.399624 |
| C11 | H12 | 1.073899 |
| H13 | C14 | 1.089999 |
| C14 | C17 | 1.495794 |
| C14 | H16 | 1.098193 |
| C14 | H15 | 1.094051 |
| C17 | N18 | 1.395309 |
| C17 | C23 | 1.374895 |
| N18 | C20 | 1.369844 |
| N18 | H19 | 1.017526 |
| C20 | N22 | 1.334667 |
| C20 | H21 | 1.075692 |
| N22 | Fe85 | 2.198733 |
| N22 | C23 | 1.398570 |
| C23 | H24 | 1.074590 |
| H25 | C26 | 1.090001 |
| C26 | C29 | 1.556667 |
| C26 | H27 | 1.097864 |
| C26 | H28 | 1.095453 |
| C29 | C32 | 1.527998 |
| C29 | H30 | 1.092439 |
| C29 | H31 | 1.090474 |
| C32 | O33 | 1.300689 |
| C32 | O34 | 1.290516 |
| H35 | C36 | 1.090001 |
| C36 | C39 | 1.541240 |
| C36 | H37 | 1.096939 |
| C36 | H38 | 1.096606 |
| C39 | C42 | 1.544352 |
| C39 | H41 | 1.100003 |
| C39 | H40 | 1.098285 |
| C42 | N45 | 1.473161 |
| C42 | H43 | 1.095615 |
| C42 | H44 | 1.094389 |
| N45 | C47 | 1.344625 |
| N45 | H46 | 1.032636 |
| C47 | N51 | 1.360486 |
| C47 | N48 | 1.337852 |
| N48 | H49 | 1.026444 |
| N48 | H50 | 1.022688 |
| N51 | H53 | 1.017657 |
| N51 | H52 | 1.009815 |
| H54 | C55 | 1.090000 |
| C55 | C58 | 1.494456 |
| C55 | H57 | 1.097905 |
| C55 | H56 | 1.095522 |
| C58 | N59 | 1.399042 |
| C58 | C64 | 1.374031 |
| N59 | C61 | 1.370280 |
| N59 | H60 | 1.011792 |
| C61 | N63 | 1.333994 |
| C61 | H62 | 1.075886 |
| N63 | C64 | 1.401585 |
| C64 | H65 | 1.076518 |
| H66 | C67 | 1.089999 |
| C67 | C70 | 1.535662 |
| C67 | H69 | 1.100048 |
| C67 | H68 | 1.096675 |
| C70 | C73 | 1.534864 |
| C70 | H71 | 1.097957 |
| C70 | H72 | 1.096239 |
| C73 | N76 | 1.462795 |
| C73 | H75 | 1.097136 |
| C73 | H74 | 1.092287 |
| N76 | C78 | 1.352037 |
| N76 | H77 | 1.019520 |
| C78 | N79 | 1.348279 |
| C78 | N82 | 1.338104 |
| N79 | H81 | 1.044325 |
| N79 | H80 | 1.014116 |
| N82 | H83 | 1.039556 |
| N82 | H84 | 1.010594 |
| Fe85 | O90 | 2.054772 |
| O86 | C87 | 1.297999 |
| C87 | C89 | 1.411510 |
| C87 | H88 | 1.090600 |
| C89 | C91 | 1.412644 |
| C89 | O90 | 1.396311 |
| C91 | C93 | 1.517331 |
| C91 | O92 | 1.322618 |
| C93 | C96 | 1.549136 |
| C93 | H95 | 1.096034 |
| C93 | H94 | 1.095132 |
| C96 | C99 | 1.536037 |
| C96 | H97 | 1.096281 |
| C96 | H98 | 1.092453 |
| C99 | H101 | 1.099250 |
| C99 | H100 | 1.095014 |
| C99 | H102 | 1.092360 |
| O103 | H104 | 1.009154 |
| O103 | H105 | 0.972923 |
| O106 | H107 | 1.007732 |
| O106 | H108 | 0.999762 |
| O109 | H111 | 1.028285 |
| O109 | H110 | 0.978303 |
| O112 | H114 | 1.018337 |
| O112 | H113 | 0.977856 |
| O115 | H116 | 0.990953 |
| O115 | H117 | 0.990648 |
| O118 | H120 | 0.990338 |
| O118 | H119 | 0.988821 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3892.11734351 | Eh |
| Nuclear Repulsion | 9428.32644881 | Eh |
| Electronic Energy | -13320.44379232 | Eh |
| One Electron Energy | -24252.59590391 | Eh |
| Two Electron Energy | 10932.15211158 | Eh |
| Potential Energy | -7763.01264054 | Eh |
| Kinetic Energy | 3870.89529703 | Eh |
| Virial Ratio | 2.00548246 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.00754 | 32.95151 | -1.05603 |
| y | 14.49364 | -12.12760 | 2.36604 |
| z | 20.57233 | -22.82514 | -2.25281 |
| μ [Debye] | 8.72712 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3892.11734351 | Eh |
| Nuclear Repulsion | 9428.32644881 | Eh |
| <S^2> | 6.011 | (expected value: 6) |
Report data
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