GENERAL INFO
| Title: | /THF_non-chiral Cu_THF |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330683 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C64H100CuN4O10 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D4 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | C2 | 1.938788 |
| Cu1 | N3 | 2.047421 |
| Cu1 | N29 | 2.031339 |
| Cu1 | N4 | 2.016887 |
| C2 | N15 | 1.166935 |
| N3 | C5 | 1.333845 |
| N3 | C9 | 1.356326 |
| N4 | C14 | 1.332963 |
| N4 | C10 | 1.334156 |
| C5 | H16 | 1.079925 |
| C5 | C6 | 1.382171 |
| C6 | H17 | 1.079686 |
| C6 | C7 | 1.386139 |
| C7 | C8 | 1.383188 |
| C7 | H18 | 1.080497 |
| C8 | H19 | 1.079288 |
| C8 | C9 | 1.387124 |
| C9 | C10 | 1.465844 |
| C10 | C11 | 1.388254 |
| C11 | H20 | 1.079125 |
| C11 | C12 | 1.387929 |
| C12 | H22 | 1.080280 |
| C12 | C13 | 1.385993 |
| C13 | H21 | 1.078954 |
| C13 | C14 | 1.389515 |
| C14 | C30 | 1.465842 |
| C23 | C28 | 1.383275 |
| C23 | H26 | 1.080472 |
| C23 | C24 | 1.385194 |
| C24 | H27 | 1.079690 |
| C24 | C25 | 1.382477 |
| C25 | N29 | 1.332205 |
| C25 | H32 | 1.079839 |
| C28 | C30 | 1.387139 |
| C28 | H31 | 1.078898 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086252 |
| C34 | C36 | 1.468565 |
| C34 | H35 | 1.086132 |
| C34 | H37 | 1.098812 |
| C36 | H38 | 1.080089 |
| C36 | C40 | 1.406937 |
| H39 | C41 | 1.078721 |
| C40 | C41 | 1.414322 |
| C40 | C43 | 1.413744 |
| C41 | C44 | 1.374412 |
| H42 | C43 | 1.080892 |
| C43 | C46 | 1.376228 |
| C44 | H45 | 1.080840 |
| C44 | C47 | 1.395206 |
| C46 | C47 | 1.391400 |
| C46 | H48 | 1.080578 |
| C47 | H49 | 1.081266 |
| O50 | C51 | 1.426837 |
| O50 | C60 | 1.423250 |
| C51 | H53 | 1.093919 |
| C51 | C54 | 1.526769 |
| C51 | H52 | 1.097327 |
| C54 | H55 | 1.086584 |
| C54 | H56 | 1.090684 |
| C54 | C57 | 1.527250 |
| C57 | C60 | 1.526600 |
| C57 | H58 | 1.086938 |
| C57 | H59 | 1.090034 |
| C60 | H61 | 1.099355 |
| C60 | H62 | 1.092239 |
| O63 | C73 | 1.414524 |
| O63 | C64 | 1.416106 |
| C64 | H66 | 1.091795 |
| C64 | H65 | 1.099322 |
| C64 | C67 | 1.541811 |
| C67 | H68 | 1.088577 |
| C67 | H69 | 1.087867 |
| C67 | C70 | 1.534729 |
| C70 | C73 | 1.530095 |
| C70 | H72 | 1.086294 |
| C70 | H71 | 1.088541 |
| C73 | H74 | 1.089533 |
| C73 | H75 | 1.099407 |
| O76 | C86 | 1.413641 |
| O76 | C77 | 1.417449 |
| C77 | H78 | 1.099459 |
| C77 | H79 | 1.090122 |
| C77 | C80 | 1.537830 |
| C80 | H82 | 1.087616 |
| C80 | C83 | 1.538960 |
| C80 | H81 | 1.087568 |
| C83 | H84 | 1.088348 |
| C83 | H85 | 1.086407 |
| C83 | C86 | 1.535865 |
| C86 | H88 | 1.099845 |
| C86 | H87 | 1.090409 |
| O89 | C99 | 1.420551 |
| O89 | C90 | 1.425027 |
| C90 | H91 | 1.098111 |
| C90 | C93 | 1.532201 |
| C90 | H92 | 1.095318 |
| C93 | H94 | 1.086987 |
| C93 | H95 | 1.089931 |
| C93 | C96 | 1.527314 |
| C96 | H98 | 1.090065 |
| C96 | H97 | 1.086334 |
| C96 | C99 | 1.524528 |
| C99 | H101 | 1.091266 |
| C99 | H100 | 1.099906 |
| O102 | C112 | 1.422595 |
| O102 | C103 | 1.426409 |
| C103 | H104 | 1.097253 |
| C103 | H105 | 1.093788 |
| C103 | C106 | 1.529363 |
| C106 | H107 | 1.086673 |
| C106 | H108 | 1.090477 |
| C106 | C109 | 1.527580 |
| C109 | H110 | 1.086629 |
| C109 | H111 | 1.089637 |
| C109 | C112 | 1.525570 |
| C112 | H113 | 1.099346 |
| C112 | H114 | 1.092461 |
| O115 | C116 | 1.414388 |
| O115 | C125 | 1.415973 |
| C116 | H117 | 1.090760 |
| C116 | C119 | 1.540116 |
| C116 | H118 | 1.098925 |
| C119 | H121 | 1.086174 |
| C119 | H120 | 1.088033 |
| C119 | C122 | 1.539227 |
| C122 | H123 | 1.086642 |
| C122 | H124 | 1.089514 |
| C122 | C125 | 1.534123 |
| C125 | H127 | 1.089871 |
| C125 | H126 | 1.098973 |
| O128 | C138 | 1.417413 |
| O128 | C129 | 1.415428 |
| C129 | C132 | 1.529152 |
| C129 | H130 | 1.100037 |
| C129 | H131 | 1.089569 |
| C132 | H134 | 1.089954 |
| C132 | H133 | 1.085929 |
| C132 | C135 | 1.534925 |
| C135 | C138 | 1.542807 |
| C135 | H136 | 1.087724 |
| C135 | H137 | 1.088302 |
| C138 | H139 | 1.091694 |
| C138 | H140 | 1.098747 |
| O141 | C151 | 1.414945 |
| O141 | C142 | 1.414900 |
| C142 | H144 | 1.099499 |
| C142 | H143 | 1.088642 |
| C142 | C145 | 1.535679 |
| C145 | H147 | 1.087579 |
| C145 | H146 | 1.088340 |
| C145 | C148 | 1.538187 |
| C148 | H149 | 1.087155 |
| C148 | H150 | 1.089341 |
| C148 | C151 | 1.536648 |
| C151 | H153 | 1.089854 |
| C151 | H152 | 1.098590 |
| O154 | C164 | 1.413317 |
| O154 | C155 | 1.413940 |
| C155 | H157 | 1.099875 |
| C155 | H156 | 1.090526 |
| C155 | C158 | 1.536890 |
| C158 | H160 | 1.087706 |
| C158 | H159 | 1.088217 |
| C158 | C161 | 1.538006 |
| C161 | H163 | 1.087904 |
| C161 | C164 | 1.536675 |
| C161 | H162 | 1.087758 |
| C164 | H166 | 1.090254 |
| C164 | H165 | 1.099113 |
| O167 | C168 | 1.417656 |
| O167 | C177 | 1.422403 |
| C168 | H170 | 1.099729 |
| C168 | H169 | 1.089890 |
| C168 | C171 | 1.526218 |
| C171 | H173 | 1.086083 |
| C171 | H172 | 1.089829 |
| C171 | C174 | 1.530240 |
| C174 | H175 | 1.089220 |
| C174 | H176 | 1.087841 |
| C174 | C177 | 1.537730 |
| C177 | H179 | 1.095465 |
| C177 | H178 | 1.097426 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5112.94532871 | Eh |
| Nuclear Repulsion | 17839.16536007 | Eh |
| Electronic Energy | -22952.11068878 | Eh |
| One Electron Energy | -42544.13894779 | Eh |
| Two Electron Energy | 19592.02825901 | Eh |
| Potential Energy | -10209.09438261 | Eh |
| Kinetic Energy | 5096.14905390 | Eh |
| Virial Ratio | 2.00329588 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.87510 | -8.03831 | 1.83679 |
| y | 6.05192 | -7.29631 | -1.24440 |
| z | 11.31481 | -8.61546 | 2.69935 |
| μ [Debye] | 8.88134 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5112.94532871 | Eh |
| Final Single Point Energy | -5113.37978977 | |
| Nuclear Repulsion | 17839.16536007 | Eh |
Report data
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