GENERAL INFO
| Title: | ts-to-D-inner(S) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479872 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C68H57N2O3P2Pd |
| Calculation type: | Single point |
| Method: | DFT ( r2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.409974 |
| C1 | H103 | 1.091872 |
| C1 | C6 | 1.397777 |
| C2 | C3 | 1.410659 |
| C2 | P7 | 1.867242 |
| C3 | C4 | 1.400249 |
| C3 | H99 | 1.095658 |
| C4 | H100 | 1.096322 |
| C4 | C5 | 1.397114 |
| C5 | H101 | 1.096201 |
| C5 | C6 | 1.399492 |
| C6 | H102 | 1.096421 |
| P7 | Pd14 | 2.343260 |
| P7 | C65 | 1.861825 |
| P7 | C8 | 1.852500 |
| C8 | C9 | 1.406548 |
| C8 | C13 | 1.408534 |
| C9 | H108 | 1.098730 |
| C9 | C10 | 1.399418 |
| C10 | C11 | 1.399070 |
| C10 | H107 | 1.095392 |
| C11 | H106 | 1.096477 |
| C11 | C12 | 1.399771 |
| C12 | H105 | 1.096490 |
| C12 | C13 | 1.398477 |
| C13 | H104 | 1.095444 |
| Pd14 | P15 | 2.491415 |
| Pd14 | O22 | 2.212769 |
| Pd14 | C36 | 2.122067 |
| P15 | C39 | 1.842607 |
| P15 | C16 | 1.857530 |
| P15 | C45 | 1.858683 |
| C16 | C17 | 1.408462 |
| C16 | C21 | 1.403085 |
| C17 | C18 | 1.396045 |
| C17 | H118 | 1.095980 |
| C18 | H117 | 1.096717 |
| C18 | C19 | 1.401669 |
| C19 | C20 | 1.397569 |
| C19 | H116 | 1.096458 |
| C20 | H115 | 1.096680 |
| C20 | C21 | 1.402709 |
| C21 | H114 | 1.094635 |
| O22 | C23 | 1.279054 |
| C23 | C29 | 1.446010 |
| C23 | C24 | 1.453276 |
| C24 | C25 | 1.391074 |
| C24 | H119 | 1.096312 |
| C25 | C26 | 1.402831 |
| C25 | H120 | 1.100565 |
| C26 | H121 | 1.097042 |
| C26 | C27 | 1.412293 |
| C27 | C28 | 1.391394 |
| C27 | H122 | 1.099000 |
| C28 | H123 | 1.098156 |
| C28 | C29 | 1.429719 |
| C29 | C30 | 1.482345 |
| C30 | C31 | 1.414313 |
| C30 | C35 | 1.414153 |
| C31 | H133 | 1.096938 |
| C31 | C32 | 1.397845 |
| C32 | H132 | 1.097202 |
| C32 | C33 | 1.400984 |
| C33 | H131 | 1.096794 |
| C33 | C34 | 1.401611 |
| C34 | C35 | 1.397507 |
| C34 | H130 | 1.097744 |
| C35 | H129 | 1.092540 |
| C36 | H124 | 1.102899 |
| C36 | H125 | 1.105678 |
| C36 | C37 | 1.462107 |
| C37 | H126 | 1.102814 |
| C37 | C38 | 1.354571 |
| C38 | H128 | 1.098255 |
| C38 | H127 | 1.098225 |
| C39 | C40 | 1.406432 |
| C39 | C44 | 1.408200 |
| C40 | C41 | 1.399482 |
| C40 | H109 | 1.094118 |
| C41 | C42 | 1.398536 |
| C41 | H110 | 1.096660 |
| C42 | C43 | 1.399330 |
| C42 | H111 | 1.096561 |
| C43 | H112 | 1.096109 |
| C43 | C44 | 1.397527 |
| C44 | H113 | 1.097512 |
| C45 | C50 | 1.411166 |
| C45 | C46 | 1.406913 |
| C46 | C47 | 1.408049 |
| C46 | C51 | 1.507281 |
| C47 | C48 | 1.394606 |
| C47 | H94 | 1.096814 |
| C48 | H93 | 1.096180 |
| C48 | C49 | 1.399953 |
| C49 | H92 | 1.096143 |
| C49 | C50 | 1.394885 |
| C50 | H91 | 1.095819 |
| C51 | N52 | 1.347326 |
| C51 | O60 | 1.232151 |
| N52 | H89 | 1.025396 |
| N52 | C53 | 1.453121 |
| C53 | C61 | 1.550018 |
| C53 | H78 | 1.104946 |
| C53 | C54 | 1.518345 |
| C54 | C55 | 1.402311 |
| C54 | C59 | 1.404524 |
| C55 | H83 | 1.097206 |
| C55 | C56 | 1.399809 |
| C56 | H82 | 1.096606 |
| C56 | C57 | 1.399810 |
| C57 | H81 | 1.096577 |
| C57 | C58 | 1.400989 |
| C58 | C59 | 1.398815 |
| C58 | H80 | 1.096685 |
| C59 | H79 | 1.097612 |
| C61 | H77 | 1.105471 |
| C61 | C70 | 1.513872 |
| C61 | N62 | 1.463463 |
| N62 | H90 | 1.019809 |
| N62 | C63 | 1.357249 |
| C63 | O76 | 1.236583 |
| C63 | C64 | 1.505829 |
| C64 | C69 | 1.407285 |
| C64 | C65 | 1.419555 |
| C65 | C66 | 1.408037 |
| C66 | C67 | 1.395901 |
| C66 | H95 | 1.093858 |
| C67 | H96 | 1.096268 |
| C67 | C68 | 1.396482 |
| C68 | H97 | 1.096014 |
| C68 | C69 | 1.393611 |
| C69 | H98 | 1.095044 |
| C70 | C71 | 1.405009 |
| C70 | C75 | 1.402951 |
| C71 | H84 | 1.098483 |
| C71 | C72 | 1.398528 |
| C72 | H85 | 1.096160 |
| C72 | C73 | 1.400231 |
| C73 | C74 | 1.399641 |
| C73 | H86 | 1.096508 |
| C74 | H87 | 1.096474 |
| C74 | C75 | 1.399546 |
| C75 | H88 | 1.097017 |
Solvation input
| CPCM Dielectric | -0.04603466027170Eh |
Parameters: |
|
| Epsilon | 7.5650 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| P | 2.1600 |
| Pd | 1.9560 |
| O | 1.8240 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3767.21800061267822 | Eh |
| Nuclear Repulsion | 14584.70886301762403 | Eh |
| Electronic Energy | -18351.88082897003187 | Eh |
| One Electron Energy | -34270.85887035397900 | Eh |
| Two Electron Energy | 15918.97804138394713 | Eh |
| Potential Energy | -7420.87872326690649 | Eh |
| Kinetic Energy | 3653.66072265422827 | Eh |
| Virial Ratio | 2.03108041128569 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.260605430 | 33.366499856 | -2.894105574 |
| y | -8.784618081 | 4.626166062 | -4.158452019 |
| z | 14.072709711 | -11.851494116 | 2.221215595 |
| μ [Debye] | 14.061076055 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3767.21800061 | Eh |
| Final Single Point Energy | -3767.21800061 | Eh |
| CPCM Dielectric | -0.04603466 | Eh |
| Nuclear Repulsion | 14584.70886302 | Eh |
| Zero point vibrational energy | 1.05816478 | Eh |
| <S^2> | 0.769 | (expected value: 0.75) |
| Total enthalpy | -3766.09178856 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.11527944 | Eh |
| Rotational entropy | 0.01935216 | Eh |
| Translational entropy | 0.02229101 | Eh |
| Final entropy | 0.15757707 | Eh |
| Final Gibbs free energy | -3766.24936563 | Eh |
Report data
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