GENERAL INFO
| Title: | Dprime(R) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479871 |
| 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 | H109 | 1.095260 |
| C1 | C2 | 1.405890 |
| C1 | C6 | 1.399437 |
| C2 | P7 | 1.857889 |
| C2 | C3 | 1.407917 |
| C3 | H105 | 1.095702 |
| C3 | C4 | 1.399025 |
| C4 | C5 | 1.400258 |
| C4 | H106 | 1.096567 |
| C5 | H107 | 1.096478 |
| C5 | C6 | 1.399163 |
| C6 | H108 | 1.096486 |
| P7 | C14 | 1.862799 |
| P7 | Pd37 | 2.343902 |
| P7 | C8 | 1.857363 |
| C8 | C9 | 1.407898 |
| C8 | C13 | 1.406567 |
| C9 | H100 | 1.096637 |
| C9 | C10 | 1.400565 |
| C10 | C11 | 1.398333 |
| C10 | H101 | 1.096479 |
| C11 | C12 | 1.400755 |
| C11 | H102 | 1.096357 |
| C12 | H103 | 1.096017 |
| C12 | C13 | 1.398673 |
| C13 | H104 | 1.096957 |
| C14 | C15 | 1.423115 |
| C14 | C19 | 1.409475 |
| C15 | C20 | 1.512348 |
| C15 | C16 | 1.408322 |
| C16 | H80 | 1.094255 |
| C16 | C17 | 1.393485 |
| C17 | H79 | 1.095987 |
| C17 | C18 | 1.396713 |
| C18 | H78 | 1.096329 |
| C18 | C19 | 1.397252 |
| C19 | H77 | 1.094065 |
| C20 | O21 | 1.229598 |
| C20 | N22 | 1.364658 |
| N22 | C23 | 1.462505 |
| N22 | H75 | 1.020729 |
| C23 | H64 | 1.101212 |
| C23 | C31 | 1.516924 |
| C23 | C24 | 1.565643 |
| C24 | C25 | 1.518811 |
| C24 | N55 | 1.451955 |
| C24 | H63 | 1.100612 |
| C25 | C30 | 1.404561 |
| C25 | C26 | 1.402953 |
| C26 | H70 | 1.102597 |
| C26 | C27 | 1.397610 |
| C27 | H71 | 1.096039 |
| C27 | C28 | 1.400255 |
| C28 | C29 | 1.399116 |
| C28 | H72 | 1.096758 |
| C29 | H73 | 1.096743 |
| C29 | C30 | 1.400202 |
| C30 | H74 | 1.097628 |
| C31 | C32 | 1.404671 |
| C31 | C36 | 1.405954 |
| C32 | H69 | 1.097167 |
| C32 | C33 | 1.399397 |
| C33 | H68 | 1.096634 |
| C33 | C34 | 1.399652 |
| C34 | C35 | 1.399916 |
| C34 | H67 | 1.096532 |
| C35 | C36 | 1.399348 |
| C35 | H66 | 1.096588 |
| C36 | H65 | 1.097202 |
| Pd37 | C45 | 2.176315 |
| Pd37 | C46 | 2.216916 |
| Pd37 | P38 | 2.367886 |
| P38 | C39 | 1.849127 |
| P38 | C56 | 1.848493 |
| P38 | C48 | 1.857128 |
| C39 | C44 | 1.405912 |
| C39 | C40 | 1.406484 |
| C40 | C41 | 1.400180 |
| C40 | H90 | 1.095091 |
| C41 | H91 | 1.096567 |
| C41 | C42 | 1.399208 |
| C42 | H92 | 1.096518 |
| C42 | C43 | 1.400049 |
| C43 | C44 | 1.398012 |
| C43 | H93 | 1.096333 |
| C44 | H94 | 1.094845 |
| C45 | H89 | 1.099948 |
| C45 | H88 | 1.099793 |
| C45 | C46 | 1.406785 |
| C46 | H86 | 1.099467 |
| C46 | C47 | 1.507199 |
| C47 | C110 | 1.574453 |
| C47 | H87 | 1.103979 |
| C47 | H85 | 1.103223 |
| C48 | C49 | 1.419126 |
| C48 | C53 | 1.408738 |
| C49 | C50 | 1.405662 |
| C49 | C54 | 1.508435 |
| C50 | H84 | 1.095353 |
| C50 | C51 | 1.395076 |
| C51 | H83 | 1.096123 |
| C51 | C52 | 1.397781 |
| C52 | H82 | 1.096371 |
| C52 | C53 | 1.398076 |
| C53 | H81 | 1.094808 |
| C54 | O62 | 1.230663 |
| C54 | N55 | 1.359855 |
| N55 | H76 | 1.029550 |
| C56 | C61 | 1.405649 |
| C56 | C57 | 1.405929 |
| C57 | C58 | 1.399399 |
| C57 | H95 | 1.096380 |
| C58 | C59 | 1.400564 |
| C58 | H96 | 1.096616 |
| C59 | H97 | 1.096552 |
| C59 | C60 | 1.399931 |
| C60 | H98 | 1.096548 |
| C60 | C61 | 1.399199 |
| C61 | H99 | 1.097755 |
| C110 | C124 | 1.541735 |
| C110 | C111 | 1.544095 |
| C110 | C116 | 1.508459 |
| C111 | C112 | 1.520096 |
| C111 | O117 | 1.215043 |
| C112 | C113 | 1.502979 |
| C112 | H118 | 1.101397 |
| C112 | H119 | 1.109234 |
| C113 | C114 | 1.353572 |
| C113 | H120 | 1.097734 |
| C114 | H121 | 1.098804 |
| C114 | C115 | 1.455587 |
| C115 | C116 | 1.356668 |
| C115 | H122 | 1.100387 |
| C116 | H123 | 1.097934 |
| C124 | C129 | 1.405125 |
| C124 | C125 | 1.407858 |
| C125 | H130 | 1.095186 |
| C125 | C126 | 1.397276 |
| C126 | H131 | 1.096797 |
| C126 | C127 | 1.400593 |
| C127 | C128 | 1.398009 |
| C127 | H132 | 1.096434 |
| C128 | H133 | 1.096707 |
| C128 | C129 | 1.401308 |
| C129 | H134 | 1.094490 |
Solvation input
| CPCM Dielectric | -0.04954883785557Eh |
Parameters: |
|
| Epsilon | 7.5650 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| P | 2.1600 |
| O | 1.8240 |
| N | 1.8600 |
| Pd | 1.9560 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3767.87443299211373 | Eh |
| Nuclear Repulsion | 14641.19544101805150 | Eh |
| Electronic Energy | -18409.02032517230691 | Eh |
| One Electron Energy | -34383.98232936643035 | Eh |
| Two Electron Energy | 15974.96200419412162 | Eh |
| Potential Energy | -7422.13020900062384 | Eh |
| Kinetic Energy | 3654.25577600851011 | Eh |
| Virial Ratio | 2.03109214678665 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.787678270 | -0.774567935 | 0.013110335 |
| y | -18.022694745 | 15.881557060 | -2.141137686 |
| z | -59.534669065 | 63.211450077 | 3.676781011 |
| μ [Debye] | 10.814853492 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3767.87443299 | Eh |
| Final Single Point Energy | -3767.87443299 | Eh |
| CPCM Dielectric | -0.04954884 | Eh |
| Nuclear Repulsion | 14641.19544102 | Eh |
| Zero point vibrational energy | 1.07407719 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -3766.73243086 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.11507218 | Eh |
| Rotational entropy | 0.01934926 | Eh |
| Translational entropy | 0.02229229 | Eh |
| Final entropy | 0.15671374 | Eh |
| Final Gibbs free energy | -3766.8891446 | Eh |
Report data
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