GENERAL INFO
| Title: | /Butane-based/B1 Cu-i_B1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330718 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C74H130Cl10CuN4 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D4 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | N29 | 2.031342 |
| Cu1 | C2 | 1.938789 |
| Cu1 | N3 | 2.047418 |
| Cu1 | N4 | 2.016889 |
| C2 | N15 | 1.166935 |
| N3 | C5 | 1.333839 |
| N3 | C9 | 1.356326 |
| N4 | C14 | 1.332962 |
| N4 | C10 | 1.334156 |
| C5 | H16 | 1.079925 |
| C5 | C6 | 1.382177 |
| C6 | H17 | 1.079686 |
| C6 | C7 | 1.386139 |
| C7 | H18 | 1.080497 |
| C7 | C8 | 1.383187 |
| C8 | H19 | 1.079289 |
| C8 | C9 | 1.387124 |
| C9 | C10 | 1.465844 |
| C10 | C11 | 1.388255 |
| C11 | H20 | 1.079125 |
| C11 | C12 | 1.387927 |
| C12 | C13 | 1.385993 |
| C12 | H22 | 1.080280 |
| C13 | H21 | 1.078955 |
| 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 | 1.382479 |
| C25 | H32 | 1.079840 |
| C25 | N29 | 1.332202 |
| C28 | C30 | 1.387139 |
| C28 | H31 | 1.078898 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086250 |
| C34 | H37 | 1.098811 |
| C34 | H35 | 1.086135 |
| C34 | C36 | 1.468558 |
| C36 | C40 | 1.406938 |
| C36 | H38 | 1.080093 |
| H39 | C41 | 1.078722 |
| C40 | C41 | 1.414321 |
| C40 | C43 | 1.413744 |
| C41 | C44 | 1.374413 |
| H42 | C43 | 1.080893 |
| C43 | C46 | 1.376226 |
| C44 | H45 | 1.080840 |
| C44 | C47 | 1.395205 |
| C46 | C47 | 1.391399 |
| C46 | H48 | 1.080578 |
| C47 | H49 | 1.081267 |
| C50 | C51 | 1.524313 |
| C50 | H53 | 1.086241 |
| C50 | H52 | 1.087294 |
| C50 | H54 | 1.087632 |
| C51 | H56 | 1.092044 |
| C51 | C55 | 1.534913 |
| C51 | H57 | 1.092147 |
| C55 | C59 | 1.526113 |
| C55 | C58 | 1.524140 |
| C55 | H63 | 1.096101 |
| C58 | H65 | 1.090199 |
| C58 | Cl64 | 1.783833 |
| C58 | H66 | 1.089684 |
| C59 | H60 | 1.088211 |
| C59 | H61 | 1.087702 |
| C59 | H62 | 1.086117 |
| C67 | H69 | 1.087543 |
| C67 | H71 | 1.087345 |
| C67 | H70 | 1.086522 |
| C67 | C68 | 1.524659 |
| C68 | H73 | 1.092381 |
| C68 | C72 | 1.535348 |
| C68 | H74 | 1.092734 |
| C72 | H80 | 1.096187 |
| C72 | C76 | 1.526874 |
| C72 | C75 | 1.524360 |
| C75 | H82 | 1.090898 |
| C75 | Cl81 | 1.771071 |
| C75 | H83 | 1.090710 |
| C76 | H79 | 1.085444 |
| C76 | H77 | 1.088407 |
| C76 | H78 | 1.088085 |
| C84 | H86 | 1.087646 |
| C84 | H87 | 1.086469 |
| C84 | H88 | 1.088306 |
| C84 | C85 | 1.524506 |
| C85 | H90 | 1.091234 |
| C85 | C89 | 1.534263 |
| C85 | H91 | 1.092118 |
| C89 | H97 | 1.095925 |
| C89 | C93 | 1.527256 |
| C89 | C92 | 1.524100 |
| C92 | H99 | 1.089939 |
| C92 | H100 | 1.091333 |
| C92 | Cl98 | 1.780223 |
| C93 | H96 | 1.086113 |
| C93 | H95 | 1.088281 |
| C93 | H94 | 1.088587 |
| C101 | H104 | 1.086390 |
| C101 | C102 | 1.524155 |
| C101 | H103 | 1.087384 |
| C101 | H105 | 1.088263 |
| C102 | H108 | 1.091839 |
| C102 | H107 | 1.091996 |
| C102 | C106 | 1.534733 |
| C106 | C109 | 1.523782 |
| C106 | C110 | 1.527238 |
| C106 | H114 | 1.096488 |
| C109 | H117 | 1.091363 |
| C109 | H116 | 1.090214 |
| C109 | Cl115 | 1.776553 |
| C110 | H113 | 1.086054 |
| C110 | H112 | 1.088332 |
| C110 | H111 | 1.088546 |
| C118 | H122 | 1.088026 |
| C118 | H120 | 1.087802 |
| C118 | C119 | 1.524786 |
| C118 | H121 | 1.086331 |
| C119 | H124 | 1.091096 |
| C119 | H125 | 1.092928 |
| C119 | C123 | 1.534965 |
| C123 | C126 | 1.524732 |
| C123 | C127 | 1.526515 |
| C123 | H131 | 1.096065 |
| C126 | H134 | 1.090336 |
| C126 | H133 | 1.089832 |
| C126 | Cl132 | 1.784145 |
| C127 | H128 | 1.087771 |
| C127 | H129 | 1.086914 |
| C127 | H130 | 1.085657 |
| C135 | H137 | 1.087451 |
| C135 | H139 | 1.087627 |
| C135 | H138 | 1.086368 |
| C135 | C136 | 1.525325 |
| C136 | H142 | 1.092905 |
| C136 | C140 | 1.535701 |
| C136 | H141 | 1.092153 |
| C140 | H148 | 1.095131 |
| C140 | C143 | 1.525625 |
| C140 | C144 | 1.527029 |
| C143 | Cl149 | 1.775020 |
| C143 | H150 | 1.091033 |
| C143 | H151 | 1.090646 |
| C144 | H146 | 1.087512 |
| C144 | H147 | 1.085674 |
| C144 | H145 | 1.088512 |
| C152 | H154 | 1.087570 |
| C152 | H156 | 1.087119 |
| C152 | C153 | 1.523912 |
| C152 | H155 | 1.086437 |
| C153 | H159 | 1.092651 |
| C153 | H158 | 1.092755 |
| C153 | C157 | 1.534976 |
| C157 | C160 | 1.525047 |
| C157 | C161 | 1.525962 |
| C157 | H165 | 1.095581 |
| C160 | H167 | 1.091224 |
| C160 | Cl166 | 1.778781 |
| C160 | H168 | 1.090312 |
| C161 | H163 | 1.087617 |
| C161 | H164 | 1.085321 |
| C161 | H162 | 1.088770 |
| C169 | C170 | 1.524861 |
| C169 | H173 | 1.087883 |
| C169 | H171 | 1.087461 |
| C169 | H172 | 1.086156 |
| C170 | C174 | 1.535137 |
| C170 | H175 | 1.092160 |
| C170 | H176 | 1.092817 |
| C174 | C178 | 1.526346 |
| C174 | C177 | 1.524757 |
| C174 | H182 | 1.096208 |
| C177 | H184 | 1.090194 |
| C177 | H185 | 1.090356 |
| C177 | Cl183 | 1.777551 |
| C178 | H180 | 1.087474 |
| C178 | H181 | 1.085663 |
| C178 | H179 | 1.087562 |
| C186 | C187 | 1.524649 |
| C186 | H189 | 1.086644 |
| C186 | H190 | 1.087944 |
| C186 | H188 | 1.087469 |
| C187 | H193 | 1.093039 |
| C187 | C191 | 1.535164 |
| C187 | H192 | 1.091457 |
| C191 | H199 | 1.095269 |
| C191 | C194 | 1.524487 |
| C191 | C195 | 1.526348 |
| C194 | Cl200 | 1.780504 |
| C194 | H202 | 1.090592 |
| C194 | H201 | 1.089309 |
| C195 | H198 | 1.086008 |
| C195 | H197 | 1.087633 |
| C195 | H196 | 1.088241 |
| C203 | H205 | 1.087434 |
| C203 | C204 | 1.524804 |
| C203 | H207 | 1.087890 |
| C203 | H206 | 1.086145 |
| C204 | C208 | 1.535169 |
| C204 | H210 | 1.092663 |
| C204 | H209 | 1.091948 |
| C208 | C211 | 1.525742 |
| C208 | C212 | 1.526649 |
| C208 | H216 | 1.095450 |
| C211 | Cl217 | 1.792175 |
| C211 | H219 | 1.089886 |
| C211 | H218 | 1.089771 |
| C212 | H214 | 1.087133 |
| C212 | H215 | 1.085632 |
| C212 | H213 | 1.087717 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -9362.21546202 | Eh |
| Nuclear Repulsion | 25177.84878088 | Eh |
| Electronic Energy | -34540.06424290 | Eh |
| One Electron Energy | -63054.41635622 | Eh |
| Two Electron Energy | 28514.35211332 | Eh |
| Potential Energy | -18701.00509630 | Eh |
| Kinetic Energy | 9338.78963428 | Eh |
| Virial Ratio | 2.00250844 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.13768 | -21.34249 | -2.20480 |
| y | 4.37816 | -6.84685 | -2.46870 |
| z | -19.58810 | 21.90633 | 2.31823 |
| μ [Debye] | 10.27145 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -9362.21546202 | Eh |
| Final Single Point Energy | -9362.73592299 | |
| Nuclear Repulsion | 25177.84878088 | Eh |
Report data
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