GENERAL INFO
| Title: | TSto-Dprime(S) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479867 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C68H58N2O3P2Pd |
| Calculation type: | Single point |
| Method: | DFT ( r2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.397163 |
| C1 | H89 | 1.094583 |
| C1 | C2 | 1.408372 |
| C2 | P7 | 1.860102 |
| C2 | C3 | 1.417269 |
| C3 | C14 | 1.501175 |
| C3 | C4 | 1.405934 |
| C4 | C5 | 1.393542 |
| C4 | H92 | 1.095088 |
| C5 | H91 | 1.096074 |
| C5 | C6 | 1.397295 |
| C6 | H90 | 1.096255 |
| P7 | C8 | 1.849690 |
| P7 | C35 | 1.846975 |
| P7 | Pd16 | 2.387850 |
| C8 | C9 | 1.407115 |
| C8 | C13 | 1.407272 |
| C9 | C10 | 1.401412 |
| C9 | H98 | 1.096579 |
| C10 | C11 | 1.397696 |
| C10 | H99 | 1.096308 |
| C11 | C12 | 1.401340 |
| C11 | H100 | 1.096248 |
| C12 | H101 | 1.096041 |
| C12 | C13 | 1.396969 |
| C13 | H102 | 1.095290 |
| C14 | O15 | 1.235553 |
| C14 | N70 | 1.356612 |
| Pd16 | C25 | 2.159906 |
| Pd16 | C24 | 2.217069 |
| Pd16 | P17 | 2.327884 |
| P17 | C41 | 1.859757 |
| P17 | C18 | 1.841606 |
| P17 | C49 | 1.855777 |
| C18 | C19 | 1.403250 |
| C18 | C23 | 1.408670 |
| C19 | C20 | 1.400285 |
| C19 | H108 | 1.095535 |
| C20 | C21 | 1.397853 |
| C20 | H109 | 1.096533 |
| C21 | H110 | 1.096603 |
| C21 | C22 | 1.401624 |
| C22 | H111 | 1.096014 |
| C22 | C23 | 1.395463 |
| C23 | H112 | 1.096613 |
| C24 | H94 | 1.099949 |
| C24 | C25 | 1.425503 |
| C24 | C26 | 1.400710 |
| C25 | H95 | 1.097829 |
| C25 | H93 | 1.097131 |
| C26 | H96 | 1.091163 |
| C26 | H97 | 1.095624 |
| C27 | C28 | 1.535387 |
| C27 | C30 | 1.497466 |
| C27 | H134 | 1.102916 |
| C27 | H133 | 1.111339 |
| C28 | C34 | 1.459173 |
| C28 | O29 | 1.241806 |
| C30 | H121 | 1.099145 |
| C30 | C31 | 1.358675 |
| C31 | H120 | 1.100594 |
| C31 | C32 | 1.444291 |
| C32 | C33 | 1.376283 |
| C32 | H119 | 1.100083 |
| C33 | C34 | 1.450535 |
| C33 | H118 | 1.100945 |
| C34 | C122 | 1.477519 |
| C35 | C40 | 1.406884 |
| C35 | C36 | 1.406279 |
| C36 | C37 | 1.400043 |
| C36 | H103 | 1.095365 |
| C37 | C38 | 1.399535 |
| C37 | H104 | 1.096434 |
| C38 | H105 | 1.096369 |
| C38 | C39 | 1.400334 |
| C39 | C40 | 1.397844 |
| C39 | H106 | 1.096638 |
| C40 | H107 | 1.095593 |
| C41 | C42 | 1.416058 |
| C41 | C46 | 1.409384 |
| C42 | C43 | 1.409264 |
| C42 | C47 | 1.512747 |
| C43 | H88 | 1.095896 |
| C43 | C44 | 1.393566 |
| C44 | C45 | 1.397889 |
| C44 | H87 | 1.096045 |
| C45 | C46 | 1.395610 |
| C45 | H86 | 1.096060 |
| C46 | H85 | 1.093735 |
| C47 | N55 | 1.351497 |
| C47 | O48 | 1.234122 |
| C49 | C50 | 1.406193 |
| C49 | C54 | 1.409877 |
| C50 | H117 | 1.094569 |
| C50 | C51 | 1.399766 |
| C51 | C52 | 1.398406 |
| C51 | H116 | 1.096277 |
| C52 | C53 | 1.400212 |
| C52 | H115 | 1.096347 |
| C53 | C54 | 1.398107 |
| C53 | H114 | 1.096364 |
| C54 | H113 | 1.095433 |
| N55 | C56 | 1.462101 |
| N55 | H83 | 1.025662 |
| C56 | H72 | 1.104175 |
| C56 | C57 | 1.547944 |
| C56 | C64 | 1.519859 |
| C57 | H71 | 1.104224 |
| C57 | C58 | 1.514514 |
| C57 | N70 | 1.462088 |
| C58 | C59 | 1.405061 |
| C58 | C63 | 1.403286 |
| C59 | H78 | 1.099138 |
| C59 | C60 | 1.399112 |
| C60 | C61 | 1.399985 |
| C60 | H79 | 1.095614 |
| C61 | C62 | 1.399765 |
| C61 | H80 | 1.096505 |
| C62 | H81 | 1.096496 |
| C62 | C63 | 1.399187 |
| C63 | H82 | 1.096962 |
| C64 | C69 | 1.403456 |
| C64 | C65 | 1.401904 |
| C65 | H77 | 1.097718 |
| C65 | C66 | 1.398984 |
| C66 | H76 | 1.096925 |
| C66 | C67 | 1.400514 |
| C67 | C68 | 1.400646 |
| C67 | H75 | 1.096601 |
| C68 | C69 | 1.399698 |
| C68 | H74 | 1.096746 |
| C69 | H73 | 1.097800 |
| N70 | H84 | 1.020414 |
| C122 | C124 | 1.419043 |
| C122 | C123 | 1.420893 |
| C123 | C125 | 1.396979 |
| C123 | H126 | 1.091659 |
| C124 | C127 | 1.398488 |
| C124 | H128 | 1.095461 |
| C125 | C129 | 1.401217 |
| C125 | H130 | 1.097997 |
| C127 | H131 | 1.097670 |
| C127 | C129 | 1.400060 |
| C129 | H132 | 1.096631 |
Solvation input
| CPCM Dielectric | -0.05720623025184Eh |
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 | -3767.84131363147753 | Eh |
| Nuclear Repulsion | 14601.66341004241258 | Eh |
| Electronic Energy | -18369.44751744363748 | Eh |
| One Electron Energy | -34300.66330476228177 | Eh |
| Two Electron Energy | 15931.21578731864429 | Eh |
| Potential Energy | -7422.07540889352640 | Eh |
| Kinetic Energy | 3654.23409526204841 | Eh |
| Virial Ratio | 2.03108920102210 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -77.260511004 | 84.022636385 | 6.762125382 |
| y | 44.699913989 | -42.317614694 | 2.382299296 |
| z | 38.331063987 | -33.443711713 | 4.887352274 |
| μ [Debye] | 22.054825746 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3767.84131363 | Eh |
| Final Single Point Energy | -3767.84131363 | Eh |
| CPCM Dielectric | -0.05720623 | Eh |
| Nuclear Repulsion | 14601.66341004 | Eh |
| Zero point vibrational energy | 1.07155429 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -3766.70181251 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.11491341 | Eh |
| Rotational entropy | 0.01935119 | Eh |
| Translational entropy | 0.02229229 | Eh |
| Final entropy | 0.15655688 | Eh |
| Final Gibbs free energy | -3766.85836939 | Eh |
Report data
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