GENERAL INFO
| Title: | Cprime(R) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479869 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C68H58N2O3P2Pd |
| Calculation type: | Single point Minimum |
| Method: | DFT ( r2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H95 | 1.094380 |
| C1 | C6 | 1.396597 |
| C1 | C2 | 1.407303 |
| C2 | P7 | 1.854812 |
| C2 | C3 | 1.416817 |
| C3 | C14 | 1.501848 |
| C3 | C4 | 1.406863 |
| C4 | C5 | 1.393385 |
| C4 | H98 | 1.094695 |
| C5 | H97 | 1.096014 |
| C5 | C6 | 1.397022 |
| C6 | H96 | 1.096179 |
| P7 | C41 | 1.842641 |
| P7 | Pd16 | 2.386547 |
| P7 | C8 | 1.851681 |
| C8 | C9 | 1.408475 |
| C8 | C13 | 1.408564 |
| C9 | C10 | 1.400533 |
| C9 | H104 | 1.096115 |
| C10 | H105 | 1.096228 |
| C10 | C11 | 1.397452 |
| C11 | C12 | 1.400258 |
| C11 | H106 | 1.096139 |
| C12 | C13 | 1.396814 |
| C12 | H107 | 1.095749 |
| C13 | H108 | 1.095733 |
| C14 | N76 | 1.358201 |
| C14 | O15 | 1.236764 |
| Pd16 | C25 | 2.208944 |
| Pd16 | C24 | 2.197523 |
| Pd16 | P17 | 2.356258 |
| Pd16 | C26 | 2.247796 |
| P17 | C18 | 1.839369 |
| P17 | C47 | 1.864723 |
| P17 | C55 | 1.855988 |
| C18 | C19 | 1.403470 |
| C18 | C23 | 1.408517 |
| C19 | C20 | 1.400250 |
| C19 | H114 | 1.095307 |
| C20 | C21 | 1.397724 |
| C20 | H115 | 1.096415 |
| C21 | H116 | 1.096558 |
| C21 | C22 | 1.401309 |
| C22 | H117 | 1.095893 |
| C22 | C23 | 1.395592 |
| C23 | H118 | 1.096932 |
| C24 | H100 | 1.099972 |
| C24 | C25 | 1.412546 |
| C24 | C26 | 1.405304 |
| C25 | H99 | 1.097708 |
| C25 | H101 | 1.097760 |
| C26 | H103 | 1.099907 |
| C26 | H102 | 1.091242 |
| C27 | C30 | 1.475018 |
| C27 | C28 | 1.444464 |
| C27 | C36 | 1.435116 |
| C28 | C40 | 1.537666 |
| C28 | O29 | 1.253286 |
| C30 | C31 | 1.419848 |
| C30 | C35 | 1.419333 |
| C31 | H133 | 1.096415 |
| C31 | C32 | 1.398708 |
| C32 | C33 | 1.400592 |
| C32 | H132 | 1.097855 |
| C33 | H131 | 1.096783 |
| C33 | C34 | 1.402818 |
| C34 | H130 | 1.098149 |
| C34 | C35 | 1.397052 |
| C35 | H129 | 1.092799 |
| C36 | H128 | 1.101865 |
| C36 | C37 | 1.388089 |
| C37 | H127 | 1.100053 |
| C37 | C38 | 1.435097 |
| C38 | H126 | 1.101118 |
| C38 | C39 | 1.363628 |
| C39 | H125 | 1.099493 |
| C39 | C40 | 1.498793 |
| C40 | H134 | 1.111022 |
| C40 | H124 | 1.103587 |
| C41 | C42 | 1.407571 |
| C41 | C46 | 1.405239 |
| C42 | C43 | 1.398737 |
| C42 | H109 | 1.095548 |
| C43 | H110 | 1.096298 |
| C43 | C44 | 1.400362 |
| C44 | C45 | 1.399280 |
| C44 | H111 | 1.096333 |
| C45 | C46 | 1.398705 |
| C45 | H112 | 1.096443 |
| C46 | H113 | 1.095420 |
| C47 | C48 | 1.416372 |
| C47 | C52 | 1.410462 |
| C48 | C49 | 1.410102 |
| C48 | C53 | 1.509340 |
| C49 | C50 | 1.392600 |
| C49 | H94 | 1.095462 |
| C50 | H93 | 1.095990 |
| C50 | C51 | 1.397900 |
| C51 | C52 | 1.394887 |
| C51 | H92 | 1.095993 |
| C52 | H91 | 1.093764 |
| C53 | N61 | 1.351966 |
| C53 | O54 | 1.233833 |
| C55 | C60 | 1.409084 |
| C55 | C56 | 1.406630 |
| C56 | H123 | 1.093911 |
| C56 | C57 | 1.399204 |
| C57 | C58 | 1.398711 |
| C57 | H122 | 1.096162 |
| C58 | C59 | 1.399652 |
| C58 | H121 | 1.096315 |
| C59 | C60 | 1.398505 |
| C59 | H120 | 1.096314 |
| C60 | H119 | 1.095078 |
| N61 | H89 | 1.026134 |
| N61 | C62 | 1.459930 |
| C62 | C63 | 1.552217 |
| C62 | H78 | 1.104174 |
| C62 | C70 | 1.522502 |
| C63 | N76 | 1.464756 |
| C63 | C64 | 1.515691 |
| C63 | H77 | 1.104251 |
| C64 | C65 | 1.405684 |
| C64 | C69 | 1.402968 |
| C65 | H84 | 1.097715 |
| C65 | C66 | 1.398655 |
| C66 | C67 | 1.400440 |
| C66 | H85 | 1.095836 |
| C67 | C68 | 1.400033 |
| C67 | H86 | 1.096680 |
| C68 | H87 | 1.096585 |
| C68 | C69 | 1.399883 |
| C69 | H88 | 1.097091 |
| C70 | C75 | 1.403692 |
| C70 | C71 | 1.402686 |
| C71 | H83 | 1.096805 |
| C71 | C72 | 1.399344 |
| C72 | H82 | 1.096549 |
| C72 | C73 | 1.400094 |
| C73 | H81 | 1.096567 |
| C73 | C74 | 1.400363 |
| C74 | C75 | 1.399374 |
| C74 | H80 | 1.096719 |
| C75 | H79 | 1.097485 |
| N76 | H90 | 1.019987 |
Solvation input
| CPCM Dielectric | -0.05777744704489Eh |
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 | -3767.85105293588276 | Eh |
| Nuclear Repulsion | 14685.28464678009186 | Eh |
| Electronic Energy | -18453.07792226893071 | Eh |
| One Electron Energy | -34467.45141373470688 | Eh |
| Two Electron Energy | 16014.37349146577617 | Eh |
| Potential Energy | -7422.04993738244593 | Eh |
| Kinetic Energy | 3654.19888444656272 | Eh |
| Virial Ratio | 2.03110180153934 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -55.227505492 | 63.820020346 | 8.592514854 |
| y | 18.214388717 | -16.863505546 | 1.350883171 |
| z | 46.262001830 | -42.434220590 | 3.827781240 |
| μ [Debye] | 24.154853114 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3767.85105294 | Eh |
| Final Single Point Energy | -3767.85105294 | Eh |
| CPCM Dielectric | -0.05777745 | Eh |
| Nuclear Repulsion | 14685.28464678 | Eh |
| Zero point vibrational energy | 1.07183298 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -3766.71084266 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.1154151 | Eh |
| Rotational entropy | 0.01932934 | Eh |
| Translational entropy | 0.02229229 | Eh |
| Final entropy | 0.15703673 | Eh |
| Final Gibbs free energy | -3766.86787939 | Eh |
Report data
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