GENERAL INFO
| Title: | /THF_non-chiral Cu-i_THF |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330682 |
| 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 | 1.938787 |
| Cu1 | N3 | 2.047420 |
| Cu1 | N29 | 2.031341 |
| Cu1 | N4 | 2.016890 |
| C2 | N15 | 1.166936 |
| N3 | C5 | 1.333840 |
| N3 | C9 | 1.356326 |
| N4 | C10 | 1.334156 |
| N4 | C14 | 1.332962 |
| C5 | H16 | 1.079925 |
| C5 | C6 | 1.382176 |
| C6 | H17 | 1.079686 |
| C6 | C7 | 1.386139 |
| C7 | C8 | 1.383187 |
| C7 | H18 | 1.080497 |
| C8 | H19 | 1.079289 |
| C8 | C9 | 1.387124 |
| C9 | C10 | 1.465844 |
| C10 | C11 | 1.388254 |
| C11 | C12 | 1.387929 |
| C11 | H20 | 1.079126 |
| C12 | H22 | 1.080280 |
| C12 | C13 | 1.385993 |
| C13 | H21 | 1.078954 |
| C13 | C14 | 1.389515 |
| C14 | C30 | 1.465842 |
| C23 | C28 | 1.383277 |
| C23 | H26 | 1.080472 |
| C23 | C24 | 1.385194 |
| C24 | H27 | 1.079690 |
| C24 | C25 | 1.382479 |
| C25 | H32 | 1.079839 |
| C25 | N29 | 1.332202 |
| C28 | C30 | 1.387137 |
| C28 | H31 | 1.078898 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086253 |
| C34 | H35 | 1.086133 |
| C34 | C36 | 1.468565 |
| C34 | H37 | 1.098806 |
| C36 | C40 | 1.406936 |
| C36 | H38 | 1.080089 |
| H39 | C41 | 1.078723 |
| C40 | C41 | 1.414322 |
| C40 | C43 | 1.413746 |
| C41 | C44 | 1.374411 |
| H42 | C43 | 1.080893 |
| C43 | C46 | 1.376227 |
| C44 | H45 | 1.080840 |
| C44 | C47 | 1.395206 |
| C46 | H48 | 1.080578 |
| C46 | C47 | 1.391397 |
| C47 | H49 | 1.081267 |
| O50 | C51 | 1.424837 |
| O50 | C60 | 1.425908 |
| C51 | H53 | 1.098398 |
| C51 | C54 | 1.525766 |
| C51 | H52 | 1.093012 |
| C54 | H56 | 1.086696 |
| C54 | H55 | 1.090461 |
| C54 | C57 | 1.527652 |
| C57 | C60 | 1.527694 |
| C57 | H58 | 1.090528 |
| C57 | H59 | 1.086900 |
| C60 | H62 | 1.098345 |
| C60 | H61 | 1.093308 |
| O63 | C73 | 1.414219 |
| O63 | C64 | 1.413619 |
| C64 | C67 | 1.538262 |
| C64 | H65 | 1.091279 |
| C64 | H66 | 1.099988 |
| C67 | H68 | 1.088149 |
| C67 | H69 | 1.087721 |
| C67 | C70 | 1.537585 |
| C70 | H72 | 1.087852 |
| C70 | H71 | 1.086272 |
| C70 | C73 | 1.534188 |
| C73 | H74 | 1.099619 |
| C73 | H75 | 1.089885 |
| O76 | C86 | 1.417571 |
| O76 | C77 | 1.423986 |
| C77 | H79 | 1.095987 |
| C77 | C80 | 1.537155 |
| C77 | H78 | 1.096643 |
| C80 | H82 | 1.087691 |
| C80 | H81 | 1.089423 |
| C80 | C83 | 1.529521 |
| C83 | C86 | 1.525128 |
| C83 | H84 | 1.089890 |
| C83 | H85 | 1.086242 |
| C86 | H87 | 1.090409 |
| C86 | H88 | 1.099998 |
| O89 | C90 | 1.417030 |
| O89 | C99 | 1.413562 |
| C90 | H92 | 1.098403 |
| C90 | H91 | 1.090593 |
| C90 | C93 | 1.539847 |
| C93 | H95 | 1.086959 |
| C93 | H94 | 1.087569 |
| C93 | C96 | 1.538973 |
| C96 | H98 | 1.088631 |
| C96 | H97 | 1.086034 |
| C96 | C99 | 1.534649 |
| C99 | H101 | 1.089895 |
| C99 | H100 | 1.099410 |
| O102 | C112 | 1.419763 |
| O102 | C103 | 1.414830 |
| C103 | C106 | 1.529949 |
| C103 | H105 | 1.090246 |
| C103 | H104 | 1.098779 |
| C106 | H108 | 1.089963 |
| C106 | C109 | 1.535253 |
| C106 | H107 | 1.086290 |
| C109 | H110 | 1.087666 |
| C109 | H111 | 1.088475 |
| C109 | C112 | 1.543123 |
| C112 | H113 | 1.091432 |
| C112 | H114 | 1.097969 |
| O115 | C116 | 1.414610 |
| O115 | C125 | 1.414666 |
| C116 | C119 | 1.538235 |
| C116 | H118 | 1.099449 |
| C116 | H117 | 1.090299 |
| C119 | H121 | 1.087008 |
| C119 | C122 | 1.538278 |
| C119 | H120 | 1.088812 |
| C122 | H123 | 1.086784 |
| C122 | H124 | 1.089144 |
| C122 | C125 | 1.537025 |
| C125 | H126 | 1.099134 |
| C125 | H127 | 1.089993 |
| O128 | C129 | 1.415320 |
| O128 | C138 | 1.412383 |
| C129 | H131 | 1.089954 |
| C129 | H130 | 1.100290 |
| C129 | C132 | 1.539373 |
| C132 | H133 | 1.088450 |
| C132 | H134 | 1.087886 |
| C132 | C135 | 1.536952 |
| C135 | H137 | 1.087315 |
| C135 | C138 | 1.533659 |
| C135 | H136 | 1.089117 |
| C138 | H140 | 1.099714 |
| C138 | H139 | 1.089928 |
| O141 | C151 | 1.413984 |
| O141 | C142 | 1.414809 |
| C142 | H144 | 1.100484 |
| C142 | C145 | 1.536502 |
| C142 | H143 | 1.089947 |
| C145 | C148 | 1.537608 |
| C145 | H147 | 1.088034 |
| C145 | H146 | 1.089046 |
| C148 | H150 | 1.088453 |
| C148 | H149 | 1.087098 |
| C148 | C151 | 1.537085 |
| C151 | H153 | 1.089882 |
| C151 | H152 | 1.098868 |
| O154 | C155 | 1.415705 |
| O154 | C164 | 1.412769 |
| C155 | H157 | 1.089741 |
| C155 | H156 | 1.100132 |
| C155 | C158 | 1.538272 |
| C158 | H159 | 1.086805 |
| C158 | H160 | 1.088762 |
| C158 | C161 | 1.539075 |
| C161 | H162 | 1.088634 |
| C161 | H163 | 1.087219 |
| C161 | C164 | 1.537422 |
| C164 | H166 | 1.100396 |
| C164 | H165 | 1.089330 |
| O167 | C177 | 1.422503 |
| O167 | C168 | 1.416605 |
| C168 | H169 | 1.098743 |
| C168 | H170 | 1.089906 |
| C168 | C171 | 1.526821 |
| C171 | H172 | 1.086440 |
| C171 | H173 | 1.089745 |
| C171 | C174 | 1.530269 |
| C174 | H176 | 1.089148 |
| C174 | H175 | 1.086803 |
| C174 | C177 | 1.538459 |
| C177 | H179 | 1.097106 |
| C177 | H178 | 1.093561 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5112.94387138 | Eh |
| Nuclear Repulsion | 17844.22539112 | Eh |
| Electronic Energy | -22957.16926250 | Eh |
| One Electron Energy | -42553.94685585 | Eh |
| Two Electron Energy | 19596.77759335 | Eh |
| Potential Energy | -10209.10367739 | Eh |
| Kinetic Energy | 5096.15980601 | Eh |
| Virial Ratio | 2.00329347 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.19073 | -0.03873 | -1.22946 |
| y | -1.77646 | 0.54867 | -1.22779 |
| z | 15.86497 | -12.47613 | 3.38884 |
| μ [Debye] | 9.67997 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5112.94387138 | Eh |
| Final Single Point Energy | -5113.37984359 | |
| Nuclear Repulsion | 17844.22539112 | Eh |
Report data
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