GENERAL INFO
| Title: | M2_Orca |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/387 |
| Program: | Orca 3.0.3 - RELEASE |
| Author: | Borowski, Tomasz |
| Formula: | C 29 H 63 Fe 1 N 12 O 9 |
| 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 | 1.492903 |
| C2 | H4 | 1.093434 |
| C2 | H3 | 1.090930 |
| C5 | N6 | 1.377274 |
| C5 | C11 | 1.371238 |
| N6 | C8 | 1.351605 |
| N6 | H7 | 1.022793 |
| C8 | N10 | 1.315607 |
| C8 | H9 | 1.074477 |
| N10 | C11 | 1.384645 |
| C11 | H12 | 1.078912 |
| H13 | C14 | 1.090000 |
| C14 | C17 | 1.481150 |
| C14 | H16 | 1.094319 |
| C14 | H15 | 1.092293 |
| C17 | N18 | 1.383096 |
| C17 | C23 | 1.363562 |
| N18 | C20 | 1.359195 |
| N18 | H19 | 1.015842 |
| C20 | N22 | 1.316520 |
| C20 | H21 | 1.074881 |
| N22 | Fe85 | 2.192351 |
| N22 | C23 | 1.373931 |
| C23 | H24 | 1.075570 |
| H25 | C26 | 1.090000 |
| C26 | C29 | 1.542145 |
| C26 | H28 | 1.091389 |
| C26 | H27 | 1.090265 |
| C29 | C32 | 1.524651 |
| C29 | H30 | 1.093236 |
| C29 | H31 | 1.090258 |
| C32 | O33 | 1.282243 |
| C32 | O34 | 1.248877 |
| O33 | Fe85 | 2.176693 |
| H35 | C36 | 1.090000 |
| C36 | C39 | 1.533422 |
| C36 | H37 | 1.093993 |
| C36 | H38 | 1.092804 |
| C39 | C42 | 1.536752 |
| C39 | H40 | 1.095406 |
| C39 | H41 | 1.094701 |
| C42 | N45 | 1.467609 |
| C42 | H44 | 1.091722 |
| C42 | H43 | 1.090857 |
| N45 | C47 | 1.352169 |
| N45 | H46 | 1.015705 |
| C47 | N51 | 1.349117 |
| C47 | N48 | 1.324668 |
| N48 | H49 | 1.042436 |
| N48 | H50 | 1.010634 |
| N51 | H53 | 1.032428 |
| N51 | H52 | 1.024264 |
| H54 | C55 | 1.090000 |
| C55 | C58 | 1.491274 |
| C55 | H57 | 1.096046 |
| C55 | H56 | 1.091535 |
| C58 | N59 | 1.384821 |
| C58 | C64 | 1.372157 |
| N59 | C61 | 1.353800 |
| N59 | H60 | 1.017470 |
| C61 | N63 | 1.318266 |
| C61 | H62 | 1.075263 |
| N63 | C64 | 1.384690 |
| C64 | H65 | 1.077117 |
| H66 | C67 | 1.090000 |
| C67 | C70 | 1.541885 |
| C67 | H68 | 1.094663 |
| C67 | H69 | 1.093649 |
| C70 | C73 | 1.533178 |
| C70 | H71 | 1.094742 |
| C70 | H72 | 1.093803 |
| C73 | N76 | 1.467294 |
| C73 | H75 | 1.093872 |
| C73 | H74 | 1.092697 |
| N76 | C78 | 1.342270 |
| N76 | H77 | 1.016492 |
| C78 | N79 | 1.353180 |
| C78 | N82 | 1.325053 |
| N79 | H81 | 1.026098 |
| N79 | H80 | 1.022816 |
| N82 | H84 | 1.022629 |
| N82 | H83 | 1.018947 |
| Fe85 | O92 | 2.110060 |
| Fe85 | O86 | 2.054175 |
| O86 | C87 | 1.285534 |
| C87 | C89 | 1.414411 |
| C87 | H88 | 1.098226 |
| C89 | C91 | 1.421934 |
| C89 | O90 | 1.350848 |
| C91 | C93 | 1.505059 |
| C91 | O92 | 1.294068 |
| C93 | C96 | 1.536834 |
| C93 | H94 | 1.093566 |
| C93 | H95 | 1.093524 |
| C96 | C99 | 1.530323 |
| C96 | H98 | 1.097409 |
| C96 | H97 | 1.091077 |
| C99 | H102 | 1.095112 |
| C99 | H101 | 1.090420 |
| C99 | H100 | 1.089246 |
| O103 | H105 | 0.995599 |
| O103 | H104 | 0.977747 |
| O106 | H107 | 0.992158 |
| O106 | H108 | 0.971960 |
| O109 | H111 | 0.989520 |
| O109 | H110 | 0.984111 |
| O112 | H113 | 1.010152 |
| O112 | H114 | 0.990702 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3739.35147842 | Eh |
| Nuclear Repulsion | 8793.88269289 | Eh |
| Electronic Energy | -12533.23417132 | Eh |
| One Electron Energy | -22763.10167264 | Eh |
| Two Electron Energy | 10229.86750132 | Eh |
| Potential Energy | -7459.30136858 | Eh |
| Kinetic Energy | 3719.94989016 | Eh |
| Virial Ratio | 2.00521555 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.97657 | 4.76919 | -7.20738 |
| y | 6.38231 | 0.54915 | 6.93145 |
| z | 43.37796 | -44.57794 | -1.19997 |
| μ [Debye] | 25.59924 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3739.35147842 | Eh |
| Nuclear Repulsion | 8793.88269289 | Eh |
| <S^2> | 6.018 | (expected value: 6) |
Report data
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