GENERAL INFO
| Title: | Dprime(S) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479868 |
| 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 | 1.095530 |
| C1 | C6 | 1.399156 |
| C1 | C2 | 1.406793 |
| C2 | C3 | 1.407537 |
| C2 | P7 | 1.857012 |
| C3 | C4 | 1.399463 |
| C3 | H105 | 1.095539 |
| C4 | H106 | 1.096589 |
| C4 | C5 | 1.399884 |
| C5 | H107 | 1.096480 |
| C5 | C6 | 1.399520 |
| C6 | H108 | 1.096501 |
| P7 | C8 | 1.857538 |
| P7 | C14 | 1.863006 |
| P7 | Pd37 | 2.340738 |
| C8 | C9 | 1.408029 |
| C8 | C13 | 1.406601 |
| C9 | H100 | 1.096450 |
| C9 | C10 | 1.400589 |
| C10 | H101 | 1.096494 |
| C10 | C11 | 1.398335 |
| C11 | C12 | 1.400766 |
| C11 | H102 | 1.096379 |
| C12 | C13 | 1.398663 |
| C12 | H103 | 1.095965 |
| C13 | H104 | 1.096800 |
| C14 | C15 | 1.422622 |
| C14 | C19 | 1.408813 |
| C15 | C16 | 1.408239 |
| C15 | C20 | 1.512307 |
| C16 | H80 | 1.094626 |
| C16 | C17 | 1.393913 |
| C17 | C18 | 1.396627 |
| C17 | H79 | 1.096019 |
| C18 | C19 | 1.397172 |
| C18 | H78 | 1.096251 |
| C19 | H77 | 1.094222 |
| C20 | N22 | 1.364359 |
| C20 | O21 | 1.230422 |
| N22 | C23 | 1.462567 |
| N22 | H75 | 1.020842 |
| C23 | H64 | 1.101280 |
| C23 | C31 | 1.517152 |
| C23 | C24 | 1.567056 |
| C24 | H63 | 1.100827 |
| C24 | C25 | 1.518674 |
| C24 | N55 | 1.451683 |
| C25 | C30 | 1.404573 |
| C25 | C26 | 1.402055 |
| C26 | H70 | 1.103060 |
| C26 | C27 | 1.398367 |
| C27 | H71 | 1.097410 |
| C27 | C28 | 1.400387 |
| C28 | C29 | 1.399598 |
| C28 | H72 | 1.096774 |
| C29 | H73 | 1.096723 |
| C29 | C30 | 1.400011 |
| C30 | H74 | 1.097649 |
| C31 | C36 | 1.406138 |
| C31 | C32 | 1.404599 |
| C32 | H69 | 1.097209 |
| C32 | C33 | 1.399364 |
| C33 | C34 | 1.399661 |
| C33 | H68 | 1.096626 |
| C34 | H67 | 1.096514 |
| C34 | C35 | 1.399896 |
| C35 | C36 | 1.399387 |
| C35 | H66 | 1.096567 |
| C36 | H65 | 1.097488 |
| Pd37 | C46 | 2.218768 |
| Pd37 | P38 | 2.366421 |
| Pd37 | C45 | 2.174150 |
| P38 | C56 | 1.847253 |
| P38 | C39 | 1.850542 |
| P38 | C48 | 1.857134 |
| C39 | C44 | 1.405785 |
| C39 | C40 | 1.407015 |
| C40 | H90 | 1.095094 |
| C40 | C41 | 1.400019 |
| C41 | H91 | 1.096563 |
| C41 | C42 | 1.399246 |
| C42 | H92 | 1.096512 |
| C42 | C43 | 1.399822 |
| C43 | C44 | 1.398163 |
| C43 | H93 | 1.096449 |
| C44 | H94 | 1.094078 |
| C45 | H89 | 1.099510 |
| C45 | H88 | 1.100050 |
| C45 | C46 | 1.405620 |
| C46 | C47 | 1.505361 |
| C46 | H86 | 1.098897 |
| C47 | H85 | 1.102442 |
| C47 | C110 | 1.562641 |
| C47 | H87 | 1.104665 |
| C48 | C49 | 1.419200 |
| C48 | C53 | 1.408524 |
| C49 | C50 | 1.405783 |
| C49 | C54 | 1.509209 |
| C50 | H84 | 1.095322 |
| C50 | C51 | 1.395158 |
| C51 | H83 | 1.096130 |
| C51 | C52 | 1.397647 |
| C52 | H82 | 1.096378 |
| C52 | C53 | 1.398131 |
| C53 | H81 | 1.094789 |
| C54 | O62 | 1.230579 |
| C54 | N55 | 1.360570 |
| N55 | H76 | 1.029549 |
| C56 | C57 | 1.405581 |
| C56 | C61 | 1.406306 |
| C57 | H95 | 1.096343 |
| C57 | C58 | 1.399760 |
| C58 | H96 | 1.096621 |
| C58 | C59 | 1.400337 |
| C59 | H97 | 1.096554 |
| C59 | C60 | 1.400294 |
| C60 | H98 | 1.096579 |
| C60 | C61 | 1.398923 |
| C61 | H99 | 1.098412 |
| C110 | C116 | 1.519937 |
| C110 | C111 | 1.543254 |
| C110 | C124 | 1.526684 |
| C111 | O117 | 1.217431 |
| C111 | C112 | 1.525059 |
| C112 | H118 | 1.108956 |
| C112 | H119 | 1.108940 |
| C112 | C113 | 1.496808 |
| C113 | H120 | 1.099192 |
| C113 | C114 | 1.352478 |
| C114 | C115 | 1.453737 |
| C114 | H121 | 1.099776 |
| C115 | H122 | 1.099923 |
| C115 | C116 | 1.354304 |
| C116 | H123 | 1.099530 |
| C124 | C125 | 1.404779 |
| C124 | C129 | 1.404929 |
| C125 | H130 | 1.096145 |
| C125 | C126 | 1.398860 |
| C126 | C127 | 1.400736 |
| C126 | H131 | 1.096944 |
| C127 | C128 | 1.399079 |
| C127 | H132 | 1.096609 |
| C128 | H133 | 1.096760 |
| C128 | C129 | 1.399930 |
| C129 | H134 | 1.096850 |
Solvation input
| CPCM Dielectric | -0.04480883356326Eh |
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 | -3767.87631664518267 | Eh |
| Nuclear Repulsion | 14649.42620664047718 | Eh |
| Electronic Energy | -18417.25771445209830 | Eh |
| One Electron Energy | -34400.95299472265469 | Eh |
| Two Electron Energy | 15983.69528027055640 | Eh |
| Potential Energy | -7422.11025480843909 | Eh |
| Kinetic Energy | 3654.23393816325643 | Eh |
| Virial Ratio | 2.03109882410513 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.926526383 | -26.123443468 | -2.196917085 |
| y | 22.753345911 | -22.874265113 | -0.120919202 |
| z | 56.985167780 | -58.399820217 | -1.414652437 |
| μ [Debye] | 6.648785655 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3767.87631665 | Eh |
| Final Single Point Energy | -3767.87631665 | Eh |
| CPCM Dielectric | -0.04480883 | Eh |
| Nuclear Repulsion | 14649.42620664 | Eh |
| Zero point vibrational energy | 1.07320394 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -3766.73503044 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.1152681 | Eh |
| Rotational entropy | 0.01934781 | Eh |
| Translational entropy | 0.02229229 | Eh |
| Final entropy | 0.1569082 | Eh |
| Final Gibbs free energy | -3766.89193865 | Eh |
Report data
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