GENERAL INFO
| Title: | /Butane-based/B2 Cu-i_B2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330716 |
| 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 | 1.938768 |
| Cu1 | N29 | 2.031340 |
| Cu1 | N3 | 2.047431 |
| Cu1 | N4 | 2.016913 |
| C2 | N15 | 1.166937 |
| N3 | C5 | 1.333841 |
| N3 | C9 | 1.356324 |
| N4 | C10 | 1.334154 |
| N4 | C14 | 1.332962 |
| C5 | H16 | 1.079927 |
| C5 | C6 | 1.382173 |
| C6 | H17 | 1.079687 |
| C6 | C7 | 1.386138 |
| C7 | C8 | 1.383187 |
| C7 | H18 | 1.080497 |
| C8 | H19 | 1.079289 |
| C8 | C9 | 1.387123 |
| C9 | C10 | 1.465843 |
| C10 | C11 | 1.388253 |
| C11 | H20 | 1.079125 |
| C11 | C12 | 1.387929 |
| C12 | C13 | 1.385994 |
| C12 | H22 | 1.080280 |
| C13 | H21 | 1.078954 |
| C13 | C14 | 1.389514 |
| C14 | C30 | 1.465842 |
| C23 | C24 | 1.385194 |
| C23 | C28 | 1.383276 |
| C23 | H26 | 1.080472 |
| C24 | C25 | 1.382481 |
| C24 | H27 | 1.079690 |
| C25 | N29 | 1.332201 |
| C25 | H32 | 1.079839 |
| C28 | C30 | 1.387138 |
| C28 | H31 | 1.078898 |
| N29 | C30 | 1.355574 |
| H33 | C34 | 1.086250 |
| C34 | H37 | 1.098810 |
| C34 | C36 | 1.468620 |
| C34 | H35 | 1.086128 |
| C36 | H38 | 1.080062 |
| C36 | C40 | 1.406897 |
| H39 | C41 | 1.078723 |
| C40 | C41 | 1.414315 |
| C40 | C43 | 1.413749 |
| C41 | C44 | 1.374411 |
| H42 | C43 | 1.080890 |
| C43 | C46 | 1.376233 |
| C44 | H45 | 1.080840 |
| C44 | C47 | 1.395206 |
| C46 | C47 | 1.391399 |
| C46 | H48 | 1.080578 |
| C47 | H49 | 1.081266 |
| C50 | H54 | 1.088059 |
| C50 | H53 | 1.085851 |
| C50 | C51 | 1.524617 |
| C50 | H52 | 1.088095 |
| C51 | C55 | 1.532390 |
| C51 | H56 | 1.092879 |
| C51 | H57 | 1.092943 |
| C55 | C58 | 1.536455 |
| C55 | C59 | 1.527508 |
| C55 | H63 | 1.095989 |
| C58 | H66 | 1.095014 |
| C58 | H65 | 1.099780 |
| C58 | O64 | 1.405817 |
| C59 | H61 | 1.086986 |
| C59 | H62 | 1.086556 |
| C59 | H60 | 1.088838 |
| O64 | H67 | 0.974849 |
| C68 | H70 | 1.087579 |
| C68 | H72 | 1.088046 |
| C68 | H71 | 1.086130 |
| C68 | C69 | 1.523660 |
| C69 | C73 | 1.531570 |
| C69 | H75 | 1.093604 |
| C69 | H74 | 1.092110 |
| C73 | H81 | 1.096149 |
| C73 | C77 | 1.528062 |
| C73 | C76 | 1.537101 |
| C76 | H84 | 1.093986 |
| C76 | H83 | 1.098861 |
| C76 | O82 | 1.409792 |
| C77 | H79 | 1.088084 |
| C77 | H78 | 1.088666 |
| C77 | H80 | 1.086362 |
| O82 | H85 | 0.964838 |
| C86 | C87 | 1.525413 |
| C86 | H88 | 1.087681 |
| C86 | H90 | 1.087771 |
| C86 | H89 | 1.086611 |
| C87 | H93 | 1.092724 |
| C87 | H92 | 1.092405 |
| C87 | C91 | 1.532926 |
| C91 | C94 | 1.537650 |
| C91 | H99 | 1.095574 |
| C91 | C95 | 1.528045 |
| C94 | O100 | 1.410859 |
| C94 | H101 | 1.098322 |
| C94 | H102 | 1.093574 |
| C95 | H98 | 1.086376 |
| C95 | H97 | 1.088152 |
| C95 | H96 | 1.088734 |
| O100 | H103 | 0.964455 |
| C104 | C105 | 1.525139 |
| C104 | H106 | 1.087509 |
| C104 | H108 | 1.087620 |
| C104 | H107 | 1.086761 |
| C105 | H111 | 1.092986 |
| C105 | C109 | 1.532504 |
| C105 | H110 | 1.092908 |
| C109 | H117 | 1.095007 |
| C109 | C113 | 1.526948 |
| C109 | C112 | 1.534820 |
| C112 | H120 | 1.094283 |
| C112 | H119 | 1.101187 |
| C112 | O118 | 1.408477 |
| C113 | H116 | 1.085770 |
| C113 | H114 | 1.089230 |
| C113 | H115 | 1.086954 |
| O118 | H121 | 0.967756 |
| C122 | H126 | 1.087260 |
| C122 | H125 | 1.087218 |
| C122 | C123 | 1.524359 |
| C122 | H124 | 1.088136 |
| C123 | H128 | 1.093279 |
| C123 | H129 | 1.092224 |
| C123 | C127 | 1.531959 |
| C127 | C131 | 1.526803 |
| C127 | H135 | 1.095503 |
| C127 | C130 | 1.537559 |
| C130 | H138 | 1.094190 |
| C130 | H137 | 1.099176 |
| C130 | O136 | 1.408071 |
| C131 | H132 | 1.089134 |
| C131 | H134 | 1.086123 |
| C131 | H133 | 1.086419 |
| O136 | H139 | 0.971296 |
| C140 | C141 | 1.524317 |
| C140 | H143 | 1.086332 |
| C140 | H144 | 1.087879 |
| C140 | H142 | 1.087548 |
| C141 | C145 | 1.532455 |
| C141 | H147 | 1.092183 |
| C141 | H146 | 1.092348 |
| C145 | C148 | 1.535334 |
| C145 | H153 | 1.095313 |
| C145 | C149 | 1.527563 |
| C148 | O154 | 1.408056 |
| C148 | H155 | 1.099238 |
| C148 | H156 | 1.093004 |
| C149 | H150 | 1.088930 |
| C149 | H152 | 1.085964 |
| C149 | H151 | 1.088196 |
| O154 | H157 | 0.964264 |
| C158 | H162 | 1.088055 |
| C158 | H160 | 1.087669 |
| C158 | H161 | 1.086763 |
| C158 | C159 | 1.525135 |
| C159 | H165 | 1.092956 |
| C159 | H164 | 1.092616 |
| C159 | C163 | 1.533069 |
| C163 | C166 | 1.535938 |
| C163 | C167 | 1.528182 |
| C163 | H171 | 1.095042 |
| C166 | H173 | 1.098302 |
| C166 | H174 | 1.093387 |
| C166 | O172 | 1.412456 |
| C167 | H169 | 1.087858 |
| C167 | H170 | 1.085867 |
| C167 | H168 | 1.089134 |
| O172 | H175 | 0.964692 |
| C176 | H180 | 1.087584 |
| C176 | H178 | 1.087641 |
| C176 | H179 | 1.086515 |
| C176 | C177 | 1.525184 |
| C177 | C181 | 1.532976 |
| C177 | H182 | 1.092835 |
| C177 | H183 | 1.093228 |
| C181 | C184 | 1.537674 |
| C181 | H189 | 1.096679 |
| C181 | C185 | 1.527149 |
| C184 | H191 | 1.099556 |
| C184 | H192 | 1.095026 |
| C184 | O190 | 1.405501 |
| C185 | H187 | 1.087744 |
| C185 | H186 | 1.088768 |
| C185 | H188 | 1.086321 |
| O190 | H193 | 0.978629 |
| C194 | H197 | 1.086868 |
| C194 | H198 | 1.087606 |
| C194 | H196 | 1.087601 |
| C194 | C195 | 1.525228 |
| C195 | H200 | 1.092219 |
| C195 | H201 | 1.092631 |
| C195 | C199 | 1.533616 |
| C199 | H207 | 1.095243 |
| C199 | C202 | 1.534676 |
| C199 | C203 | 1.528609 |
| C202 | H210 | 1.093580 |
| C202 | O208 | 1.410894 |
| C202 | H209 | 1.099751 |
| C203 | H206 | 1.086370 |
| C203 | H204 | 1.088924 |
| C203 | H205 | 1.088375 |
| O208 | H211 | 0.964630 |
| C212 | H214 | 1.087520 |
| C212 | H216 | 1.087741 |
| C212 | C213 | 1.524516 |
| C212 | H215 | 1.086951 |
| C213 | H218 | 1.092675 |
| C213 | H219 | 1.092450 |
| C213 | C217 | 1.531840 |
| C217 | H225 | 1.096200 |
| C217 | C220 | 1.538152 |
| C217 | C221 | 1.526483 |
| C220 | O226 | 1.405928 |
| C220 | H228 | 1.095367 |
| C220 | H227 | 1.097145 |
| C221 | H223 | 1.087031 |
| C221 | H222 | 1.088815 |
| C221 | H224 | 1.087157 |
| O226 | H229 | 0.973568 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5518.68520155 | Eh |
| Nuclear Repulsion | 21211.97852464 | Eh |
| Electronic Energy | -26730.66372619 | Eh |
| One Electron Energy | -49817.43214297 | Eh |
| Two Electron Energy | 23086.76841678 | Eh |
| Potential Energy | -11018.32009218 | Eh |
| Kinetic Energy | 5499.63489063 | Eh |
| Virial Ratio | 2.00346392 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.23941 | 8.88718 | -4.35223 |
| y | 68.89708 | -70.08105 | -1.18397 |
| z | 38.35581 | -34.46156 | 3.89425 |
| μ [Debye] | 15.14641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5518.68520155 | Eh |
| Final Single Point Energy | -5519.16646134 | |
| Nuclear Repulsion | 21211.97852464 | Eh |
Report data
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