Title: | M0_Orca |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/382 |
Program: | Orca 3.0.3 - RELEASE |
Author: | Borowski, Tomasz |
Formula: | C 15 H 37 Fe 1 N 6 O 9 |
Calculation type: | Single point |
Method: | DFT ( B3LYP Grid 5 ) |
Multiplicity | 5 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
H1 | C2 | 1.089999 |
C2 | C5 | 1.491166 |
C2 | H4 | 1.093637 |
C2 | H3 | 1.089320 |
C5 | N6 | 1.381455 |
C5 | C11 | 1.370597 |
N6 | C8 | 1.351480 |
N6 | H7 | 1.022179 |
C8 | N10 | 1.317926 |
C8 | H9 | 1.076448 |
N10 | C11 | 1.380570 |
C11 | H12 | 1.077871 |
H13 | C14 | 1.090000 |
C14 | C17 | 1.488051 |
C14 | H16 | 1.094175 |
C14 | H15 | 1.092502 |
C17 | N18 | 1.382497 |
C17 | C23 | 1.367675 |
N18 | C20 | 1.355793 |
N18 | H19 | 1.016504 |
C20 | N22 | 1.318676 |
C20 | H21 | 1.077208 |
N22 | Fe47 | 2.192601 |
N22 | C23 | 1.377897 |
C23 | H24 | 1.074907 |
H25 | C26 | 1.090000 |
C26 | C29 | 1.549191 |
C26 | H27 | 1.093435 |
C26 | H28 | 1.090940 |
C29 | C32 | 1.524271 |
C29 | H30 | 1.093776 |
C29 | H31 | 1.089900 |
C32 | O33 | 1.292074 |
C32 | O34 | 1.242940 |
O33 | Fe47 | 2.030397 |
H35 | C36 | 1.090001 |
C36 | C39 | 1.490467 |
C36 | H38 | 1.093915 |
C36 | H37 | 1.088183 |
C39 | N40 | 1.382093 |
C39 | C45 | 1.367753 |
N40 | C42 | 1.355372 |
N40 | H41 | 1.022369 |
C42 | N44 | 1.321242 |
C42 | H43 | 1.075225 |
N44 | C45 | 1.379634 |
C45 | H46 | 1.073158 |
H48 | O49 | 0.974272 |
O49 | H50 | 0.976288 |
H51 | O52 | 0.992040 |
O52 | H53 | 0.964538 |
O54 | H55 | 1.002173 |
O54 | H56 | 0.979740 |
O57 | H58 | 1.000377 |
O57 | H59 | 0.977757 |
O60 | H62 | 0.984428 |
O60 | H61 | 0.982736 |
O63 | H64 | 0.992941 |
O63 | H65 | 0.975267 |
O66 | H67 | 0.999714 |
O66 | H68 | 0.991615 |
Value | Units | |
---|---|---|
Total Energy | -2862.45069923 | Eh |
Nuclear Repulsion | 4237.96539570 | Eh |
Electronic Energy | -7100.41609493 | Eh |
One Electron Energy | -12408.63820187 | Eh |
Two Electron Energy | 5308.22210693 | Eh |
Potential Energy | -5712.54504845 | Eh |
Kinetic Energy | 2850.09434922 | Eh |
Virial Ratio | 2.00433542 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -8.45929 | 10.62030 | 2.16101 |
y | 0.19931 | -0.88282 | -0.68351 |
z | -4.53081 | -4.78400 | -9.31481 |
μ [Debye] | 24.36719 |
Total Energy | -2862.45069923 | Eh |
Nuclear Repulsion | 4237.9653957 | Eh |
<S^2> | 6.006 | (expected value: 6) |