GENERAL INFO
| Title: | C(S) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479858 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C68H57N2O3P2Pd |
| Calculation type: | Single point Minimum |
| Method: | DFT ( r2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.409018 |
| C1 | C6 | 1.397138 |
| C1 | H89 | 1.094825 |
| C2 | P7 | 1.853981 |
| C2 | C3 | 1.417912 |
| C3 | C4 | 1.405211 |
| C3 | C14 | 1.502947 |
| C4 | C5 | 1.393911 |
| C4 | H92 | 1.095360 |
| C5 | H91 | 1.096040 |
| C5 | C6 | 1.398253 |
| C6 | H90 | 1.096249 |
| P7 | C35 | 1.840711 |
| P7 | Pd16 | 2.351552 |
| P7 | C8 | 1.847684 |
| C8 | C13 | 1.403923 |
| C8 | C9 | 1.409156 |
| C9 | H98 | 1.096501 |
| C9 | C10 | 1.397219 |
| C10 | C11 | 1.401130 |
| C10 | H99 | 1.096285 |
| C11 | C12 | 1.397892 |
| C11 | H100 | 1.096233 |
| C12 | H101 | 1.095877 |
| C12 | C13 | 1.400316 |
| C13 | H102 | 1.094976 |
| C14 | N70 | 1.358571 |
| C14 | O15 | 1.233583 |
| Pd16 | C25 | 2.263920 |
| Pd16 | C24 | 2.200282 |
| Pd16 | P17 | 2.350323 |
| Pd16 | C26 | 2.272534 |
| P17 | C41 | 1.853333 |
| P17 | C18 | 1.840150 |
| P17 | C49 | 1.850177 |
| C18 | C19 | 1.404309 |
| C18 | C23 | 1.407758 |
| C19 | H108 | 1.095653 |
| C19 | C20 | 1.399412 |
| C20 | H109 | 1.096536 |
| C20 | C21 | 1.398466 |
| C21 | C22 | 1.401361 |
| C21 | H110 | 1.096530 |
| C22 | H111 | 1.096084 |
| C22 | C23 | 1.396154 |
| C23 | H112 | 1.096735 |
| C24 | H94 | 1.100725 |
| C24 | C25 | 1.409032 |
| C24 | C26 | 1.407011 |
| C25 | H95 | 1.097419 |
| C25 | H93 | 1.097561 |
| C26 | H97 | 1.098588 |
| C26 | H96 | 1.096403 |
| C27 | H122 | 1.098723 |
| C27 | C30 | 1.393317 |
| C27 | C28 | 1.460882 |
| C28 | O29 | 1.252950 |
| C28 | C34 | 1.480037 |
| C30 | H121 | 1.100718 |
| C30 | C31 | 1.401997 |
| C31 | H120 | 1.097800 |
| C31 | C32 | 1.409716 |
| C32 | H119 | 1.099036 |
| C32 | C33 | 1.398501 |
| C33 | C34 | 1.417235 |
| C33 | H118 | 1.099119 |
| C34 | C123 | 1.479692 |
| C35 | C36 | 1.405755 |
| C35 | C40 | 1.409688 |
| C36 | H103 | 1.095337 |
| C36 | C37 | 1.400968 |
| C37 | C38 | 1.398461 |
| C37 | H104 | 1.096372 |
| C38 | H105 | 1.096292 |
| C38 | C39 | 1.401673 |
| C39 | H106 | 1.096461 |
| C39 | C40 | 1.396528 |
| C40 | H107 | 1.096702 |
| C41 | C46 | 1.408122 |
| C41 | C42 | 1.414863 |
| C42 | C43 | 1.408401 |
| C42 | C47 | 1.512370 |
| C43 | C44 | 1.394306 |
| C43 | H88 | 1.095919 |
| C44 | H87 | 1.096038 |
| C44 | C45 | 1.398249 |
| C45 | C46 | 1.396151 |
| C45 | H86 | 1.096053 |
| C46 | H85 | 1.094301 |
| C47 | N55 | 1.354825 |
| C47 | O48 | 1.234089 |
| C49 | C50 | 1.405704 |
| C49 | C54 | 1.409509 |
| C50 | C51 | 1.399681 |
| C50 | H117 | 1.095035 |
| C51 | H116 | 1.096292 |
| C51 | C52 | 1.398577 |
| C52 | H115 | 1.096401 |
| C52 | C53 | 1.400581 |
| C53 | C54 | 1.398029 |
| C53 | H114 | 1.096367 |
| C54 | H113 | 1.095744 |
| N55 | H83 | 1.023736 |
| N55 | C56 | 1.466053 |
| C56 | C57 | 1.543321 |
| C56 | C64 | 1.522265 |
| C56 | H72 | 1.104284 |
| C57 | C58 | 1.518293 |
| C57 | H71 | 1.103862 |
| C57 | N70 | 1.464012 |
| C58 | C63 | 1.405375 |
| C58 | C59 | 1.403852 |
| C59 | H78 | 1.095570 |
| C59 | C60 | 1.399653 |
| C60 | H79 | 1.096809 |
| C60 | C61 | 1.399249 |
| C61 | H80 | 1.096478 |
| C61 | C62 | 1.400425 |
| C62 | H81 | 1.096501 |
| C62 | C63 | 1.398268 |
| C63 | H82 | 1.097458 |
| C64 | C69 | 1.404345 |
| C64 | C65 | 1.401621 |
| C65 | H77 | 1.096765 |
| C65 | C66 | 1.398890 |
| C66 | H76 | 1.096948 |
| C66 | C67 | 1.400308 |
| C67 | C68 | 1.400718 |
| C67 | H75 | 1.096629 |
| C68 | H74 | 1.096707 |
| C68 | C69 | 1.399517 |
| C69 | H73 | 1.097851 |
| N70 | H84 | 1.020157 |
| C123 | C125 | 1.418920 |
| C123 | C124 | 1.419810 |
| C124 | C126 | 1.398009 |
| C124 | H127 | 1.091292 |
| C125 | C128 | 1.397269 |
| C125 | H129 | 1.096428 |
| C126 | H131 | 1.098140 |
| C126 | C130 | 1.401953 |
| C128 | H132 | 1.097503 |
| C128 | C130 | 1.400896 |
| C130 | H133 | 1.096732 |
Solvation input
| CPCM Dielectric | -0.06191069860135Eh |
Parameters: |
|
| Epsilon | 7.5650 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| P | 2.1600 |
| O | 1.8240 |
| Pd | 1.9560 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3767.23542855723099 | Eh |
| Nuclear Repulsion | 14571.90166965746721 | Eh |
| Electronic Energy | -18339.07518751609678 | Eh |
| One Electron Energy | -34239.76115159678011 | Eh |
| Two Electron Energy | 15900.68596408068333 | Eh |
| Potential Energy | -7420.92993135862162 | Eh |
| Kinetic Energy | 3653.69450280139017 | Eh |
| Virial Ratio | 2.03107564840705 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -65.134098658 | 72.299124516 | 7.165025858 |
| y | 46.628375354 | -43.894908032 | 2.733467322 |
| z | 43.412752616 | -38.847536167 | 4.565216449 |
| μ [Debye] | 22.684837341 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3767.23542856 | Eh |
| Final Single Point Energy | -3767.23542856 | Eh |
| CPCM Dielectric | -0.0619107 | Eh |
| Nuclear Repulsion | 14571.90166966 | Eh |
| Zero point vibrational energy | 1.05907184 | Eh |
| <S^2> | 0.764 | (expected value: 0.75) |
| Total enthalpy | -3766.10748042 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.11713003 | Eh |
| Rotational entropy | 0.01933958 | Eh |
| Translational entropy | 0.02229101 | Eh |
| Final entropy | 0.15941509 | Eh |
| Final Gibbs free energy | -3766.26689551 | Eh |
Report data
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