Title: | /Catalytic_cycle/ZnMg TS3a_ZnMg_sp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216007 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Welington de Lima, Lucas |
Formula: | C37H53IMgN4O8Zn |
Calculation type: | Single point |
Method: | DFT ( BP86 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Mg1 | N17 | 2.191811 |
Mg1 | N9 | 2.174956 |
Mg1 | O3 | 2.064889 |
Mg1 | O24 | 2.042247 |
Mg1 | O87 | 2.035023 |
Zn2 | O3 | 2.159453 |
Zn2 | N29 | 2.126466 |
Zn2 | O24 | 2.124777 |
Zn2 | N37 | 2.113489 |
Zn2 | O88 | 2.007234 |
O3 | C4 | 1.336314 |
C4 | C5 | 1.431462 |
C4 | C42 | 1.428867 |
C5 | C6 | 1.502908 |
C5 | C45 | 1.405851 |
C6 | N9 | 1.484154 |
C6 | H7 | 1.113337 |
C6 | H8 | 1.111900 |
N9 | C11 | 1.474572 |
N9 | H10 | 1.033903 |
C11 | C58 | 1.527381 |
C11 | H13 | 1.115491 |
C11 | H12 | 1.110898 |
C14 | C58 | 1.526436 |
C14 | N17 | 1.477158 |
C14 | H15 | 1.115272 |
C14 | H16 | 1.110924 |
N17 | C19 | 1.485103 |
N17 | H18 | 1.033735 |
C19 | C22 | 1.504928 |
C19 | H21 | 1.113035 |
C19 | H20 | 1.112600 |
C22 | C23 | 1.430937 |
C22 | C47 | 1.406615 |
C23 | C25 | 1.429050 |
C23 | O24 | 1.334057 |
C25 | C26 | 1.503397 |
C25 | C49 | 1.407359 |
C26 | N29 | 1.484518 |
C26 | H27 | 1.112784 |
C26 | H28 | 1.112503 |
N29 | C31 | 1.475442 |
N29 | H30 | 1.034602 |
C31 | C59 | 1.524838 |
C31 | H33 | 1.114825 |
C31 | H32 | 1.111013 |
C34 | C59 | 1.525416 |
C34 | N37 | 1.475112 |
C34 | H35 | 1.114743 |
C34 | H36 | 1.111178 |
N37 | C39 | 1.484806 |
N37 | H38 | 1.035674 |
C39 | C42 | 1.501417 |
C39 | H41 | 1.112280 |
C39 | H40 | 1.111514 |
C42 | C43 | 1.407404 |
C43 | C60 | 1.401856 |
C43 | H44 | 1.102352 |
C45 | C60 | 1.401841 |
C45 | H46 | 1.102339 |
C47 | C61 | 1.402401 |
C47 | H48 | 1.102388 |
C49 | C61 | 1.401488 |
C49 | H50 | 1.102363 |
O51 | C64 | 1.453206 |
O51 | C52 | 1.357922 |
C52 | C54 | 1.504561 |
C52 | O53 | 1.221286 |
C54 | H57 | 1.110798 |
C54 | H55 | 1.105032 |
C54 | H56 | 1.103416 |
C58 | H81 | 1.113162 |
C58 | H80 | 1.109713 |
C59 | H83 | 1.112994 |
C59 | H82 | 1.109400 |
C60 | H79 | 1.099932 |
C61 | H84 | 1.100020 |
O62 | C63 | 1.449458 |
O62 | C85 | 1.373773 |
C63 | C65 | 1.535118 |
C63 | C64 | 1.531358 |
C63 | H66 | 1.110617 |
C64 | C67 | 1.533340 |
C64 | H68 | 1.105620 |
C65 | C69 | 1.534787 |
C65 | H70 | 1.109813 |
C65 | H71 | 1.107742 |
C67 | C72 | 1.534048 |
C67 | H73 | 1.112506 |
C67 | H74 | 1.109052 |
C69 | C72 | 1.534729 |
C69 | H76 | 1.113480 |
C69 | H75 | 1.109938 |
C72 | H78 | 1.112617 |
C72 | H77 | 1.109919 |
C85 | O86 | 1.265098 |
C85 | O87 | 1.265069 |
O88 | C91 | 1.437204 |
C89 | C92 | 1.496730 |
C89 | C91 | 1.477985 |
C89 | H90 | 1.093971 |
C91 | C101 | 1.533128 |
C91 | H104 | 1.108386 |
C92 | C103 | 1.536801 |
C92 | H93 | 1.111857 |
C92 | H94 | 1.110677 |
H95 | C103 | 1.110675 |
H96 | C103 | 1.109701 |
H97 | C102 | 1.110109 |
H98 | C102 | 1.112890 |
H99 | C101 | 1.111495 |
H100 | C101 | 1.107273 |
C101 | C102 | 1.539557 |
C102 | C103 | 1.533604 |
CPCM Dielectric | -0.02726595Eh |
Parameters: |
|
Epsilon | 3.0473 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Mg | 1.7300 |
Zn | 2.1000 |
O | 2.2940 |
C | 1.8500 |
H | 1.2000 |
N | 1.8900 |
I | 1.9800 |
Value | Units | |
---|---|---|
Total Energy | -4541.47195018 | Eh |
Nuclear Repulsion | 10390.61292132 | Eh |
Electronic Energy | -14932.08487150 | Eh |
One Electron Energy | -27094.11680221 | Eh |
Two Electron Energy | 12162.03193071 | Eh |
Potential Energy | -8883.27523824 | Eh |
Kinetic Energy | 4341.80328806 | Eh |
Virial Ratio | 2.04598750 | |
Dispersion correction | -0.297723297 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 285.76303 | -284.37794 | 1.38510 |
y | -141.76403 | 141.17262 | -0.59141 |
z | 1.18758 | -1.22241 | -0.03483 |
μ [Debye] | 3.82916 |
Total Energy | -4541.47195018 | Eh |
CPCM Dielectric | -0.02726595 | Eh |
Nuclear Repulsion | 10390.61292132 | Eh |
Dispersion correction | -0.297723297 | Eh |