GENERAL INFO
| Title: | /Butane-based/B1 Cu_B1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330719 |
| 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 | C2 | 1.938787 |
| Cu1 | N29 | 2.031341 |
| Cu1 | N3 | 2.047420 |
| 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 | C6 | 1.382176 |
| C5 | H16 | 1.079925 |
| 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 | 1.385991 |
| C13 | H21 | 1.078955 |
| C13 | C14 | 1.389518 |
| C14 | C30 | 1.465842 |
| C23 | H26 | 1.080472 |
| C23 | C28 | 1.383271 |
| C23 | C24 | 1.385194 |
| C24 | C25 | 1.382479 |
| C24 | H27 | 1.079690 |
| C25 | H32 | 1.079840 |
| C25 | N29 | 1.332202 |
| C28 | C30 | 1.387143 |
| C28 | H31 | 1.078898 |
| N29 | C30 | 1.355575 |
| H33 | C34 | 1.086251 |
| C34 | H37 | 1.098811 |
| C34 | H35 | 1.086132 |
| C34 | C36 | 1.468563 |
| C36 | H38 | 1.080089 |
| C36 | C40 | 1.406937 |
| H39 | C41 | 1.078722 |
| C40 | C41 | 1.414320 |
| C40 | C43 | 1.413745 |
| C41 | C44 | 1.374413 |
| H42 | C43 | 1.080893 |
| C43 | C46 | 1.376226 |
| C44 | C47 | 1.395206 |
| C44 | H45 | 1.080840 |
| C46 | C47 | 1.391399 |
| C46 | H48 | 1.080578 |
| C47 | H49 | 1.081266 |
| C50 | H54 | 1.087935 |
| C50 | H52 | 1.087550 |
| C50 | C51 | 1.524916 |
| C50 | H53 | 1.086444 |
| C51 | H57 | 1.093157 |
| C51 | H56 | 1.092455 |
| C51 | C55 | 1.534683 |
| C55 | H63 | 1.096505 |
| C55 | C59 | 1.525603 |
| C55 | C58 | 1.524158 |
| C58 | H65 | 1.091083 |
| C58 | Cl64 | 1.767111 |
| C58 | H66 | 1.090288 |
| C59 | H62 | 1.085542 |
| C59 | H60 | 1.088310 |
| C59 | H61 | 1.087716 |
| C67 | H70 | 1.086234 |
| C67 | H71 | 1.088287 |
| C67 | H69 | 1.087422 |
| C67 | C68 | 1.524718 |
| C68 | H74 | 1.093176 |
| C68 | C72 | 1.535202 |
| C68 | H73 | 1.091227 |
| C72 | H80 | 1.097079 |
| C72 | C75 | 1.524137 |
| C72 | C76 | 1.526217 |
| C75 | H82 | 1.091312 |
| C75 | H83 | 1.090741 |
| C75 | Cl81 | 1.777267 |
| C76 | H78 | 1.087208 |
| C76 | H79 | 1.085645 |
| C76 | H77 | 1.087905 |
| C84 | H88 | 1.088443 |
| C84 | C85 | 1.524774 |
| C84 | H87 | 1.086250 |
| C84 | H86 | 1.087344 |
| C85 | H90 | 1.091690 |
| C85 | C89 | 1.535144 |
| C85 | H91 | 1.092888 |
| C89 | C93 | 1.525713 |
| C89 | C92 | 1.524031 |
| C89 | H97 | 1.096892 |
| C92 | H99 | 1.091461 |
| C92 | H100 | 1.089823 |
| C92 | Cl98 | 1.778661 |
| C93 | H95 | 1.088112 |
| C93 | H96 | 1.085699 |
| C93 | H94 | 1.089118 |
| C101 | H103 | 1.087609 |
| C101 | H105 | 1.087574 |
| C101 | H104 | 1.086599 |
| C101 | C102 | 1.524586 |
| C102 | H108 | 1.092140 |
| C102 | C106 | 1.534862 |
| C102 | H107 | 1.092250 |
| C106 | C110 | 1.527131 |
| C106 | H114 | 1.095823 |
| C106 | C109 | 1.524594 |
| C109 | H117 | 1.090484 |
| C109 | Cl115 | 1.781804 |
| C109 | H116 | 1.090339 |
| C110 | H112 | 1.088649 |
| C110 | H113 | 1.085859 |
| C110 | H111 | 1.088775 |
| C118 | C119 | 1.525034 |
| C118 | H120 | 1.087436 |
| C118 | H122 | 1.087842 |
| C118 | H121 | 1.086362 |
| C119 | H124 | 1.092146 |
| C119 | H125 | 1.093117 |
| C119 | C123 | 1.535219 |
| C123 | H131 | 1.094935 |
| C123 | C126 | 1.525007 |
| C123 | C127 | 1.526705 |
| C126 | H133 | 1.091065 |
| C126 | Cl132 | 1.779343 |
| C126 | H134 | 1.089936 |
| C127 | H129 | 1.087429 |
| C127 | H130 | 1.085668 |
| C127 | H128 | 1.088854 |
| C135 | H139 | 1.087977 |
| C135 | H137 | 1.087691 |
| C135 | C136 | 1.524175 |
| C135 | H138 | 1.086566 |
| C136 | H141 | 1.091370 |
| C136 | C140 | 1.534323 |
| C136 | H142 | 1.092367 |
| C140 | H148 | 1.095418 |
| C140 | C144 | 1.527124 |
| C140 | C143 | 1.524375 |
| C143 | H150 | 1.089224 |
| C143 | Cl149 | 1.782087 |
| C143 | H151 | 1.089750 |
| C144 | H146 | 1.087794 |
| C144 | H145 | 1.088184 |
| C144 | H147 | 1.086031 |
| C152 | H156 | 1.087793 |
| C152 | H155 | 1.086157 |
| C152 | H154 | 1.087385 |
| C152 | C153 | 1.525214 |
| C153 | H159 | 1.093267 |
| C153 | H158 | 1.091964 |
| C153 | C157 | 1.535242 |
| C157 | C161 | 1.526070 |
| C157 | H165 | 1.094136 |
| C157 | C160 | 1.525167 |
| C160 | H168 | 1.089603 |
| C160 | H167 | 1.090118 |
| C160 | Cl166 | 1.787034 |
| C161 | H163 | 1.087386 |
| C161 | H162 | 1.088244 |
| C161 | H164 | 1.085376 |
| C169 | H173 | 1.087138 |
| C169 | C170 | 1.524953 |
| C169 | H171 | 1.087378 |
| C169 | H172 | 1.086137 |
| C170 | H176 | 1.093033 |
| C170 | C174 | 1.535379 |
| C170 | H175 | 1.092138 |
| C174 | H182 | 1.095270 |
| C174 | C178 | 1.526749 |
| C174 | C177 | 1.525761 |
| C177 | H185 | 1.090655 |
| C177 | Cl183 | 1.777731 |
| C177 | H184 | 1.090740 |
| C178 | H179 | 1.088243 |
| C178 | H180 | 1.087643 |
| C178 | H181 | 1.085433 |
| C186 | H190 | 1.087312 |
| C186 | H189 | 1.086149 |
| C186 | H188 | 1.087276 |
| C186 | C187 | 1.524312 |
| C187 | H192 | 1.092382 |
| C187 | C191 | 1.535027 |
| C187 | H193 | 1.092744 |
| C191 | C195 | 1.524906 |
| C191 | H199 | 1.094865 |
| C191 | C194 | 1.525045 |
| C194 | H202 | 1.090419 |
| C194 | Cl200 | 1.783034 |
| C194 | H201 | 1.090830 |
| C195 | H198 | 1.085063 |
| C195 | H196 | 1.088945 |
| C195 | H197 | 1.086779 |
| C203 | C204 | 1.524991 |
| C203 | H206 | 1.086312 |
| C203 | H205 | 1.087346 |
| C203 | H207 | 1.087866 |
| C204 | H209 | 1.092051 |
| C204 | C208 | 1.534812 |
| C204 | H210 | 1.092800 |
| C208 | C212 | 1.526239 |
| C208 | H216 | 1.095733 |
| C208 | C211 | 1.525148 |
| C211 | H219 | 1.090040 |
| C211 | H218 | 1.090316 |
| C211 | Cl217 | 1.780653 |
| C212 | H214 | 1.087850 |
| C212 | H213 | 1.087843 |
| C212 | H215 | 1.085873 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -9362.20924223 | Eh |
| Nuclear Repulsion | 25356.60918288 | Eh |
| Electronic Energy | -34718.81842511 | Eh |
| One Electron Energy | -63412.88190309 | Eh |
| Two Electron Energy | 28694.06347798 | Eh |
| Potential Energy | -18701.00278442 | Eh |
| Kinetic Energy | 9338.79354219 | Eh |
| Virial Ratio | 2.00250736 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.37472 | 17.34019 | 1.96547 |
| y | 22.86662 | -25.17303 | -2.30641 |
| z | 5.54769 | -3.54124 | 2.00646 |
| μ [Debye] | 9.23778 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -9362.20924223 | Eh |
| Final Single Point Energy | -9362.72989879 | |
| Nuclear Repulsion | 25356.60918288 | Eh |
Report data
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