Title: | /Fe13/Fe13F24 Corresponding_orbitals |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1304 |
Program: | Orca 3.0.3 - RELEASE |
Author: | Bandeira, Nuno |
Formula: | C 12 H 36 F 24 Fe 13 O 16 |
Calculation type: | Single point |
Method: | DFT ( B3LYP ) |
Multiplicity | 56 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
Fe1 | O23 | 1.887935 |
Fe1 | O6 | 1.887935 |
Fe1 | O14 | 1.887935 |
Fe1 | O15 | 1.887935 |
Fe2 | O6 | 2.093224 |
Fe2 | F66 | 1.978689 |
Fe2 | F8 | 1.978689 |
Fe2 | O12 | 1.967563 |
Fe2 | O7 | 1.967563 |
Fe2 | F9 | 1.845627 |
C3 | O7 | 1.419894 |
C3 | H4 | 1.102425 |
C3 | H5 | 1.100895 |
C3 | H101 | 1.100888 |
O6 | Fe10 | 2.093224 |
O6 | Fe11 | 2.093224 |
O7 | Fe10 | 1.967563 |
F8 | Fe13 | 1.978689 |
Fe10 | F50 | 1.978689 |
Fe10 | F48 | 1.978689 |
Fe10 | O47 | 1.967563 |
Fe10 | F52 | 1.845627 |
Fe11 | F46 | 1.978689 |
Fe11 | F57 | 1.978689 |
Fe11 | O47 | 1.967563 |
Fe11 | O12 | 1.967563 |
Fe11 | F59 | 1.845627 |
O12 | C97 | 1.419894 |
Fe13 | O14 | 2.093224 |
Fe13 | F65 | 1.978689 |
Fe13 | O34 | 1.967563 |
Fe13 | O35 | 1.967563 |
Fe13 | F68 | 1.845627 |
O14 | Fe33 | 2.093224 |
O14 | Fe32 | 2.093224 |
O15 | Fe16 | 2.093224 |
O15 | Fe18 | 2.093224 |
O15 | Fe19 | 2.093224 |
Fe16 | F21 | 1.978689 |
Fe16 | F37 | 1.978689 |
Fe16 | O20 | 1.967563 |
Fe16 | O17 | 1.967563 |
Fe16 | F38 | 1.845627 |
O17 | Fe18 | 1.967563 |
O17 | C93 | 1.419894 |
Fe18 | F31 | 1.978689 |
Fe18 | F57 | 1.978689 |
Fe18 | O30 | 1.967563 |
Fe18 | F58 | 1.845627 |
Fe19 | F50 | 1.978689 |
Fe19 | F29 | 1.978689 |
Fe19 | O30 | 1.967563 |
Fe19 | O20 | 1.967563 |
Fe19 | F51 | 1.845627 |
O20 | C89 | 1.419894 |
F21 | Fe22 | 1.978689 |
Fe22 | O23 | 2.093224 |
Fe22 | F39 | 1.978689 |
Fe22 | O27 | 1.967563 |
Fe22 | O28 | 1.967563 |
Fe22 | F40 | 1.845627 |
O23 | Fe24 | 2.093224 |
O23 | Fe26 | 2.093224 |
Fe24 | F48 | 1.978689 |
Fe24 | F29 | 1.978689 |
Fe24 | O25 | 1.967563 |
Fe24 | O28 | 1.967563 |
Fe24 | F49 | 1.845627 |
O25 | Fe26 | 1.967563 |
O25 | C85 | 1.419894 |
Fe26 | F66 | 1.978689 |
Fe26 | F65 | 1.978689 |
Fe26 | O27 | 1.967563 |
Fe26 | F67 | 1.845627 |
O27 | C81 | 1.419894 |
O28 | C77 | 1.419894 |
O30 | C73 | 1.419894 |
F31 | Fe32 | 1.978689 |
Fe32 | F46 | 1.978689 |
Fe32 | O36 | 1.967563 |
Fe32 | O35 | 1.967563 |
Fe32 | F60 | 1.845627 |
Fe33 | F37 | 1.978689 |
Fe33 | F39 | 1.978689 |
Fe33 | O34 | 1.967563 |
Fe33 | O36 | 1.967563 |
Fe33 | F41 | 1.845627 |
O34 | C69 | 1.419894 |
O35 | C61 | 1.419894 |
O36 | C42 | 1.419894 |
C42 | H43 | 1.102425 |
C42 | H44 | 1.100895 |
C42 | H45 | 1.100888 |
O47 | C53 | 1.419894 |
C53 | H54 | 1.102405 |
C53 | H55 | 1.100886 |
C53 | H56 | 1.100849 |
C61 | H62 | 1.102450 |
C61 | H63 | 1.100876 |
C61 | H64 | 1.100821 |
C69 | H70 | 1.102405 |
C69 | H72 | 1.100886 |
C69 | H71 | 1.100849 |
C73 | H74 | 1.102405 |
C73 | H75 | 1.100886 |
C73 | H76 | 1.100849 |
C77 | H78 | 1.102450 |
C77 | H79 | 1.100876 |
C77 | H80 | 1.100821 |
C81 | H82 | 1.102405 |
C81 | H84 | 1.100886 |
C81 | H83 | 1.100849 |
C85 | H86 | 1.102425 |
C85 | H87 | 1.100895 |
C85 | H88 | 1.100888 |
C89 | H90 | 1.102450 |
C89 | H91 | 1.100876 |
C89 | H92 | 1.100821 |
C93 | H94 | 1.102425 |
C93 | H95 | 1.100895 |
C93 | H96 | 1.100888 |
C97 | H98 | 1.102450 |
C97 | H99 | 1.100876 |
C97 | H100 | 1.100821 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.00000 | -0.25134 | -0.25134 |
y | -0.00000 | 0.08888 | 0.08888 |
z | -0.00000 | -0.28087 | -0.28087 |
μ [Debye] | 0.98430 |