GENERAL INFO
| Title: | SFYVYSRVKN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285130 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C59H90N15O16 |
| Calculation type: | Single point |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.465951 |
| N1 | H177 | 1.000000 |
| N1 | H178 | 1.000000 |
| N1 | H176 | 1.000000 |
| C2 | C9 | 1.532768 |
| C2 | C4 | 1.531681 |
| C2 | H3 | 1.089178 |
| C4 | O7 | 1.412791 |
| C4 | H6 | 1.090612 |
| C4 | H5 | 1.089793 |
| O7 | H8 | 0.969984 |
| C9 | N11 | 1.332179 |
| C9 | O10 | 1.233156 |
| N11 | C13 | 1.461855 |
| N11 | H12 | 1.008996 |
| C13 | C15 | 1.536138 |
| C13 | C29 | 1.532692 |
| C13 | H14 | 1.090110 |
| C15 | C18 | 1.516502 |
| C15 | H16 | 1.091203 |
| C15 | H17 | 1.089997 |
| C18 | C19 | 1.407972 |
| C18 | C27 | 1.407625 |
| C19 | C21 | 1.407359 |
| C19 | H20 | 1.079808 |
| C21 | C23 | 1.406203 |
| C21 | H22 | 1.079645 |
| C23 | C25 | 1.405919 |
| C23 | H24 | 1.080445 |
| C25 | C27 | 1.406150 |
| C25 | H26 | 1.080537 |
| C27 | H28 | 1.082405 |
| C29 | N31 | 1.329008 |
| C29 | O30 | 1.227083 |
| N31 | C33 | 1.456331 |
| N31 | H32 | 1.010581 |
| C33 | C35 | 1.538929 |
| C33 | C50 | 1.531742 |
| C33 | H34 | 1.090683 |
| C35 | C38 | 1.520667 |
| C35 | H37 | 1.091503 |
| C35 | H36 | 1.091147 |
| C38 | C48 | 1.410647 |
| C38 | C39 | 1.406633 |
| C39 | C41 | 1.405494 |
| C39 | H40 | 1.080134 |
| C41 | C43 | 1.408313 |
| C41 | H42 | 1.078353 |
| C43 | C46 | 1.412666 |
| C43 | O44 | 1.357606 |
| O44 | H45 | 0.955186 |
| C46 | C48 | 1.409113 |
| C46 | H47 | 1.076287 |
| C48 | H49 | 1.080740 |
| C50 | N52 | 1.332860 |
| C50 | O51 | 1.232922 |
| N52 | C54 | 1.465221 |
| N52 | H53 | 1.009410 |
| C54 | C56 | 1.545564 |
| C54 | C66 | 1.529937 |
| C54 | H55 | 1.089936 |
| C56 | C58 | 1.535910 |
| C56 | C62 | 1.533765 |
| C56 | H57 | 1.091187 |
| C58 | H59 | 1.089836 |
| C58 | H61 | 1.089808 |
| C58 | H60 | 1.088541 |
| C62 | H64 | 1.090479 |
| C62 | H63 | 1.090044 |
| C62 | H65 | 1.088271 |
| C66 | N68 | 1.336155 |
| C66 | O67 | 1.229054 |
| N68 | C70 | 1.469000 |
| N68 | H69 | 1.008540 |
| C70 | C87 | 1.549434 |
| C70 | C72 | 1.540137 |
| C70 | H71 | 1.089890 |
| C72 | C75 | 1.523730 |
| C72 | H73 | 1.090275 |
| C72 | H74 | 1.089740 |
| C75 | C76 | 1.412251 |
| C75 | C85 | 1.409497 |
| C76 | C78 | 1.409280 |
| C76 | H77 | 1.081083 |
| C78 | C80 | 1.410194 |
| C78 | H79 | 1.078502 |
| C80 | C83 | 1.409845 |
| C80 | O81 | 1.360255 |
| O81 | H82 | 0.957416 |
| C83 | C85 | 1.406682 |
| C83 | H84 | 1.078377 |
| C85 | H86 | 1.081495 |
| C87 | N89 | 1.333591 |
| C87 | O88 | 1.229138 |
| N89 | C91 | 1.481225 |
| N89 | H90 | 1.010804 |
| C91 | C98 | 1.544730 |
| C91 | C93 | 1.536965 |
| C91 | H92 | 1.088993 |
| C93 | O96 | 1.418327 |
| C93 | H95 | 1.091629 |
| C93 | H94 | 1.091288 |
| O96 | H97 | 0.959512 |
| C98 | N100 | 1.339564 |
| C98 | O99 | 1.230846 |
| N100 | C102 | 1.472854 |
| N100 | H101 | 1.015820 |
| C102 | C104 | 1.542007 |
| C102 | C122 | 1.536785 |
| C102 | H103 | 1.091676 |
| C104 | C107 | 1.547166 |
| C104 | H106 | 1.091117 |
| C104 | H105 | 1.090884 |
| C107 | C110 | 1.533640 |
| C107 | H108 | 1.090872 |
| C107 | H109 | 1.090551 |
| C110 | N113 | 1.470459 |
| C110 | H112 | 1.092291 |
| C110 | H111 | 1.091969 |
| N113 | C115 | 1.314450 |
| N113 | H114 | 1.015552 |
| C115 | N116 | 1.303640 |
| C115 | N119 | 1.298869 |
| N116 | H117 | 1.006208 |
| N116 | H118 | 1.001020 |
| N119 | H120 | 1.017141 |
| N119 | H121 | 0.999452 |
| C122 | N124 | 1.329495 |
| C122 | O123 | 1.232898 |
| N124 | C126 | 1.475161 |
| N124 | H125 | 1.009718 |
| C126 | C128 | 1.544497 |
| C126 | C138 | 1.540660 |
| C126 | H127 | 1.090597 |
| C128 | C130 | 1.533370 |
| C128 | C134 | 1.531484 |
| C128 | H129 | 1.088806 |
| C130 | H133 | 1.090814 |
| C130 | H131 | 1.090278 |
| C130 | H132 | 1.089907 |
| C134 | H135 | 1.089829 |
| C134 | H136 | 1.089624 |
| C134 | H137 | 1.087718 |
| C138 | N140 | 1.339556 |
| C138 | O139 | 1.231892 |
| N140 | C142 | 1.478979 |
| N140 | H141 | 1.010572 |
| C142 | C160 | 1.548136 |
| C142 | C144 | 1.546344 |
| C142 | H143 | 1.092258 |
| C144 | C147 | 1.544699 |
| C144 | H145 | 1.091569 |
| C144 | H146 | 1.089540 |
| C147 | C150 | 1.539666 |
| C147 | H149 | 1.089899 |
| C147 | H148 | 1.086670 |
| C150 | C153 | 1.541070 |
| C150 | H152 | 1.091091 |
| C150 | H151 | 1.090466 |
| C153 | N156 | 1.485561 |
| C153 | H154 | 1.093599 |
| C153 | H155 | 1.092478 |
| N156 | H159 | 1.017869 |
| N156 | H158 | 1.013517 |
| N156 | H157 | 1.008737 |
| C160 | N162 | 1.333297 |
| C160 | O161 | 1.228463 |
| N162 | C164 | 1.468372 |
| N162 | H163 | 1.011128 |
| C164 | C166 | 1.544892 |
| C164 | C174 | 1.539321 |
| C164 | H165 | 1.091532 |
| C166 | C169 | 1.525472 |
| C166 | H167 | 1.089185 |
| C166 | H168 | 1.088871 |
| C169 | N171 | 1.311361 |
| C169 | O170 | 1.221956 |
| N171 | H172 | 1.005569 |
| N171 | H173 | 1.004151 |
| C174 | O179 | 1.430000 |
| C174 | O175 | 1.258401 |
| O179 | H180 | 0.960000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4329.06895392 | Eh |
| Nuclear Repulsion | 16560.53310930 | Eh |
| Electronic Energy | -20889.60206322 | Eh |
| One Electron Energy | -38795.76721794 | Eh |
| Two Electron Energy | 17906.16515472 | Eh |
| Potential Energy | -8640.56314072 | Eh |
| Kinetic Energy | 4311.49418681 | Eh |
| Virial Ratio | 2.00407626 | |
| Dispersion correction | -0.325949140 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 3 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.42523 | 33.87509 | -8.55014 |
| y | -25.29058 | 27.92064 | 2.63007 |
| z | -15.92954 | 12.21381 | -3.71573 |
| μ [Debye] | 24.62119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4329.06895392 | Eh |
| Nuclear Repulsion | 16560.5331093 | Eh |
| Dispersion correction | -0.325949140 | Eh |
Report data
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