GENERAL INFO
| Title: | /Butane-based/B2 Cu_B2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330717 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C74H140CuN4O10 |
| 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 | N4 | 2.016890 |
| Cu1 | N3 | 2.047422 |
| Cu1 | N29 | 2.031340 |
| C2 | N15 | 1.166936 |
| N3 | C9 | 1.356325 |
| N3 | C5 | 1.333839 |
| N4 | C10 | 1.334156 |
| N4 | C14 | 1.332963 |
| C5 | C6 | 1.382175 |
| C5 | H16 | 1.079927 |
| C6 | H17 | 1.079687 |
| C6 | C7 | 1.386139 |
| C7 | C8 | 1.383188 |
| C7 | H18 | 1.080497 |
| C8 | C9 | 1.387124 |
| C8 | H19 | 1.079289 |
| C9 | C10 | 1.465843 |
| C10 | C11 | 1.388252 |
| C11 | C12 | 1.387930 |
| C11 | H20 | 1.079125 |
| C12 | H22 | 1.080280 |
| C12 | C13 | 1.385996 |
| C13 | C14 | 1.389512 |
| C13 | H21 | 1.078954 |
| C14 | C30 | 1.465842 |
| C23 | C28 | 1.383278 |
| C23 | H26 | 1.080472 |
| C23 | C24 | 1.385194 |
| C24 | C25 | 1.382480 |
| C24 | H27 | 1.079690 |
| C25 | H32 | 1.079839 |
| C25 | N29 | 1.332201 |
| C28 | C30 | 1.387136 |
| C28 | H31 | 1.078897 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086248 |
| C34 | C36 | 1.468593 |
| C34 | H37 | 1.098816 |
| C34 | H35 | 1.086131 |
| C36 | H38 | 1.080089 |
| C36 | C40 | 1.406904 |
| H39 | C41 | 1.078722 |
| C40 | C43 | 1.413731 |
| C40 | C41 | 1.414321 |
| C41 | C44 | 1.374413 |
| H42 | C43 | 1.080892 |
| C43 | C46 | 1.376241 |
| C44 | H45 | 1.080840 |
| C44 | C47 | 1.395206 |
| C46 | C47 | 1.391400 |
| C46 | H48 | 1.080577 |
| C47 | H49 | 1.081266 |
| C50 | H52 | 1.087408 |
| C50 | C51 | 1.524694 |
| C50 | H54 | 1.087343 |
| C50 | H53 | 1.086531 |
| C51 | C55 | 1.532713 |
| C51 | H57 | 1.093013 |
| C51 | H56 | 1.092600 |
| C55 | C58 | 1.534524 |
| C55 | H63 | 1.095143 |
| C55 | C59 | 1.527988 |
| C58 | O64 | 1.407745 |
| C58 | H66 | 1.093906 |
| C58 | H65 | 1.100930 |
| C59 | H61 | 1.088685 |
| C59 | H60 | 1.088993 |
| C59 | H62 | 1.086124 |
| O64 | H67 | 0.968874 |
| C68 | H70 | 1.087647 |
| C68 | C69 | 1.524878 |
| C68 | H72 | 1.088177 |
| C68 | H71 | 1.086714 |
| C69 | H75 | 1.093205 |
| C69 | H74 | 1.092042 |
| C69 | C73 | 1.532160 |
| C73 | C76 | 1.534825 |
| C73 | H81 | 1.097278 |
| C73 | C77 | 1.526640 |
| C76 | H83 | 1.093941 |
| C76 | O82 | 1.409706 |
| C76 | H84 | 1.099867 |
| C77 | H78 | 1.087530 |
| C77 | H79 | 1.087692 |
| C77 | H80 | 1.086575 |
| O82 | H85 | 0.964733 |
| C86 | H90 | 1.088519 |
| C86 | C87 | 1.524951 |
| C86 | H88 | 1.087843 |
| C86 | H89 | 1.086469 |
| C87 | C91 | 1.531006 |
| C87 | H92 | 1.091402 |
| C87 | H93 | 1.093725 |
| C91 | C94 | 1.533678 |
| C91 | H99 | 1.098229 |
| C91 | C95 | 1.526265 |
| C94 | O100 | 1.408450 |
| C94 | H101 | 1.092984 |
| C94 | H102 | 1.101173 |
| C95 | H97 | 1.088300 |
| C95 | H96 | 1.089306 |
| C95 | H98 | 1.086051 |
| O100 | H103 | 0.965383 |
| C104 | H107 | 1.086918 |
| C104 | H108 | 1.087493 |
| C104 | H106 | 1.087467 |
| C104 | C105 | 1.525029 |
| C105 | H110 | 1.092571 |
| C105 | H111 | 1.092151 |
| C105 | C109 | 1.532801 |
| C109 | H117 | 1.095616 |
| C109 | C113 | 1.528426 |
| C109 | C112 | 1.535321 |
| C112 | O118 | 1.410519 |
| C112 | H119 | 1.099876 |
| C112 | H120 | 1.093157 |
| C113 | H114 | 1.088861 |
| C113 | H115 | 1.088261 |
| C113 | H116 | 1.086073 |
| O118 | H121 | 0.964986 |
| C122 | C123 | 1.525387 |
| C122 | H125 | 1.086773 |
| C122 | H126 | 1.087692 |
| C122 | H124 | 1.087822 |
| C123 | H128 | 1.092560 |
| C123 | C127 | 1.532384 |
| C123 | H129 | 1.092771 |
| C127 | C130 | 1.538360 |
| C127 | H135 | 1.095752 |
| C127 | C131 | 1.528261 |
| C130 | H137 | 1.098759 |
| C130 | H138 | 1.093520 |
| C130 | O136 | 1.411869 |
| C131 | H133 | 1.088536 |
| C131 | H134 | 1.086596 |
| C131 | H132 | 1.088684 |
| O136 | H139 | 0.964067 |
| C140 | H143 | 1.087397 |
| C140 | H142 | 1.087705 |
| C140 | C141 | 1.524122 |
| C140 | H144 | 1.087866 |
| C141 | H147 | 1.091291 |
| C141 | H146 | 1.093211 |
| C141 | C145 | 1.533442 |
| C145 | H153 | 1.095412 |
| C145 | C149 | 1.528636 |
| C145 | C148 | 1.537909 |
| C148 | H155 | 1.100106 |
| C148 | H156 | 1.092950 |
| C148 | O154 | 1.409894 |
| C149 | H152 | 1.086597 |
| C149 | H151 | 1.087881 |
| C149 | H150 | 1.089569 |
| O154 | H157 | 0.964320 |
| C158 | H161 | 1.086606 |
| C158 | C159 | 1.524742 |
| C158 | H162 | 1.087231 |
| C158 | H160 | 1.087596 |
| C159 | H164 | 1.092707 |
| C159 | H165 | 1.092612 |
| C159 | C163 | 1.532553 |
| C163 | C167 | 1.528124 |
| C163 | H171 | 1.095293 |
| C163 | C166 | 1.536636 |
| C166 | H174 | 1.093738 |
| C166 | H173 | 1.099256 |
| C166 | O172 | 1.408378 |
| C167 | H168 | 1.089013 |
| C167 | H170 | 1.086109 |
| C167 | H169 | 1.088071 |
| O172 | H175 | 0.964476 |
| C176 | C177 | 1.525273 |
| C176 | H178 | 1.087837 |
| C176 | H179 | 1.086397 |
| C176 | H180 | 1.088162 |
| C177 | H182 | 1.092434 |
| C177 | H183 | 1.092127 |
| C177 | C181 | 1.532528 |
| C181 | H189 | 1.096384 |
| C181 | C185 | 1.527894 |
| C181 | C184 | 1.537182 |
| C184 | O190 | 1.406351 |
| C184 | H191 | 1.099998 |
| C184 | H192 | 1.094500 |
| C185 | H186 | 1.088701 |
| C185 | H188 | 1.087022 |
| C185 | H187 | 1.087397 |
| O190 | H193 | 0.974407 |
| C194 | H197 | 1.086051 |
| C194 | H198 | 1.088406 |
| C194 | H196 | 1.087990 |
| C194 | C195 | 1.524857 |
| C195 | H201 | 1.092701 |
| C195 | C199 | 1.532860 |
| C195 | H200 | 1.092867 |
| C199 | H207 | 1.095373 |
| C199 | C202 | 1.535937 |
| C199 | C203 | 1.527683 |
| C202 | H210 | 1.092947 |
| C202 | H209 | 1.098155 |
| C202 | O208 | 1.413264 |
| C203 | H204 | 1.089078 |
| C203 | H206 | 1.085755 |
| C203 | H205 | 1.088104 |
| O208 | H211 | 0.964359 |
| C212 | H214 | 1.087439 |
| C212 | H215 | 1.087168 |
| C212 | H216 | 1.087409 |
| C212 | C213 | 1.524706 |
| C213 | C217 | 1.532342 |
| C213 | H218 | 1.092669 |
| C213 | H219 | 1.092328 |
| C217 | C220 | 1.535085 |
| C217 | H225 | 1.094961 |
| C217 | C221 | 1.528538 |
| C220 | O226 | 1.411868 |
| C220 | H228 | 1.094441 |
| C220 | H227 | 1.098741 |
| C221 | H222 | 1.088825 |
| C221 | H224 | 1.086186 |
| C221 | H223 | 1.088548 |
| O226 | H229 | 0.965169 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5518.66529792 | Eh |
| Nuclear Repulsion | 20845.38488468 | Eh |
| Electronic Energy | -26364.05018260 | Eh |
| One Electron Energy | -49085.29634628 | Eh |
| Two Electron Energy | 22721.24616368 | Eh |
| Potential Energy | -11018.24113944 | Eh |
| Kinetic Energy | 5499.57584151 | Eh |
| Virial Ratio | 2.00347108 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.07867 | 27.17156 | 4.09289 |
| y | -43.98761 | 42.83836 | -1.14925 |
| z | 18.27945 | -14.94303 | 3.33642 |
| μ [Debye] | 13.73611 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5518.66529792 | Eh |
| Final Single Point Energy | -5519.13959168 | |
| Nuclear Repulsion | 20845.38488468 | Eh |
Report data
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