GENERAL INFO
| Title: | D(R) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479864 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C68H57N2O3P2Pd |
| Calculation type: | Single point Minimum |
| Method: | DFT ( r2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.398501 |
| C1 | H95 | 1.095464 |
| C1 | C2 | 1.407644 |
| C2 | P7 | 1.860728 |
| C2 | C3 | 1.418914 |
| C3 | C4 | 1.405109 |
| C3 | C14 | 1.505654 |
| C4 | H98 | 1.095352 |
| C4 | C5 | 1.395462 |
| C5 | C6 | 1.397759 |
| C5 | H97 | 1.096150 |
| C6 | H96 | 1.096410 |
| P7 | C41 | 1.845634 |
| P7 | Pd16 | 2.264954 |
| P7 | C8 | 1.847699 |
| C8 | C9 | 1.406896 |
| C8 | C13 | 1.407165 |
| C9 | H104 | 1.096844 |
| C9 | C10 | 1.401513 |
| C10 | H105 | 1.096646 |
| C10 | C11 | 1.399021 |
| C11 | H106 | 1.096570 |
| C11 | C12 | 1.401545 |
| C12 | H107 | 1.095543 |
| C12 | C13 | 1.397627 |
| C13 | H108 | 1.097424 |
| C14 | O15 | 1.235975 |
| C14 | N76 | 1.358297 |
| Pd16 | P17 | 2.274918 |
| P17 | C47 | 1.855220 |
| P17 | C18 | 1.847411 |
| P17 | C55 | 1.849866 |
| C18 | C23 | 1.408964 |
| C18 | C19 | 1.403711 |
| C19 | C20 | 1.401558 |
| C19 | H114 | 1.095635 |
| C20 | H115 | 1.096786 |
| C20 | C21 | 1.398081 |
| C21 | H116 | 1.096614 |
| C21 | C22 | 1.402289 |
| C22 | H117 | 1.096598 |
| C22 | C23 | 1.396078 |
| C23 | H118 | 1.097773 |
| C24 | C26 | 1.501593 |
| C24 | H100 | 1.101396 |
| C24 | C25 | 1.341508 |
| C25 | H101 | 1.099721 |
| C25 | H99 | 1.098962 |
| C26 | C27 | 1.565129 |
| C26 | H102 | 1.120441 |
| C26 | H103 | 1.100719 |
| C27 | C28 | 1.560496 |
| C27 | C36 | 1.512168 |
| C27 | C30 | 1.530462 |
| C28 | O29 | 1.228981 |
| C28 | C40 | 1.462151 |
| C30 | C31 | 1.404729 |
| C30 | C35 | 1.406590 |
| C31 | C32 | 1.401528 |
| C31 | H133 | 1.098105 |
| C32 | C33 | 1.398058 |
| C32 | H132 | 1.096658 |
| C33 | C34 | 1.400337 |
| C33 | H131 | 1.096638 |
| C34 | H130 | 1.096787 |
| C34 | C35 | 1.397736 |
| C35 | H129 | 1.097293 |
| C36 | C37 | 1.374531 |
| C36 | H128 | 1.097232 |
| C37 | H127 | 1.098782 |
| C37 | C38 | 1.419149 |
| C38 | C39 | 1.410508 |
| C38 | H126 | 1.097121 |
| C39 | H125 | 1.098453 |
| C39 | C40 | 1.385166 |
| C40 | H124 | 1.098393 |
| C41 | C46 | 1.408034 |
| C41 | C42 | 1.405228 |
| C42 | H109 | 1.096132 |
| C42 | C43 | 1.400942 |
| C43 | C44 | 1.399469 |
| C43 | H110 | 1.096649 |
| C44 | C45 | 1.401650 |
| C44 | H111 | 1.096554 |
| C45 | C46 | 1.397795 |
| C45 | H112 | 1.096614 |
| C46 | H113 | 1.098867 |
| C47 | C52 | 1.409023 |
| C47 | C48 | 1.413682 |
| C48 | C49 | 1.409556 |
| C48 | C53 | 1.512478 |
| C49 | C50 | 1.393971 |
| C49 | H94 | 1.096047 |
| C50 | H93 | 1.096246 |
| C50 | C51 | 1.399813 |
| C51 | C52 | 1.395412 |
| C51 | H92 | 1.096287 |
| C52 | H91 | 1.095335 |
| C53 | N61 | 1.356376 |
| C53 | O54 | 1.233383 |
| C55 | C60 | 1.407632 |
| C55 | C56 | 1.406266 |
| C56 | H123 | 1.096687 |
| C56 | C57 | 1.399080 |
| C57 | C58 | 1.400134 |
| C57 | H122 | 1.096662 |
| C58 | C59 | 1.400405 |
| C58 | H121 | 1.096599 |
| C59 | C60 | 1.399546 |
| C59 | H120 | 1.096657 |
| C60 | H119 | 1.096368 |
| N61 | H89 | 1.025197 |
| N61 | C62 | 1.461744 |
| C62 | C63 | 1.555258 |
| C62 | H78 | 1.106547 |
| C62 | C70 | 1.522473 |
| C63 | C64 | 1.515869 |
| C63 | N76 | 1.460211 |
| C63 | H77 | 1.104698 |
| C64 | C69 | 1.402706 |
| C64 | C65 | 1.404921 |
| C65 | H84 | 1.098730 |
| C65 | C66 | 1.398961 |
| C66 | C67 | 1.400237 |
| C66 | H85 | 1.096483 |
| C67 | C68 | 1.399840 |
| C67 | H86 | 1.096509 |
| C68 | H87 | 1.096518 |
| C68 | C69 | 1.399445 |
| C69 | H88 | 1.096981 |
| C70 | C75 | 1.403353 |
| C70 | C71 | 1.402148 |
| C71 | H83 | 1.096858 |
| C71 | C72 | 1.398812 |
| C72 | C73 | 1.400660 |
| C72 | H82 | 1.096752 |
| C73 | C74 | 1.400250 |
| C73 | H81 | 1.096593 |
| C74 | C75 | 1.399812 |
| C74 | H80 | 1.096769 |
| C75 | H79 | 1.097527 |
| N76 | H90 | 1.020326 |
Solvation input
| CPCM Dielectric | -0.04291379700695Eh |
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 | -3767.23569519880039 | Eh |
| Nuclear Repulsion | 14582.96459492438225 | Eh |
| Electronic Energy | -18350.15737632617675 | Eh |
| One Electron Energy | -34268.97122611773375 | Eh |
| Two Electron Energy | 15918.81384979155519 | Eh |
| Potential Energy | -7421.10280031416278 | Eh |
| Kinetic Energy | 3653.86710511536239 | Eh |
| Virial Ratio | 2.03102701516558 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -66.306824394 | 67.108370035 | 0.801545641 |
| y | 17.792241106 | -17.777826018 | 0.014415088 |
| z | -0.142329423 | 1.396465509 | 1.254136086 |
| μ [Debye] | 3.783388012 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3767.2356952 | Eh |
| Final Single Point Energy | -3767.2356952 | Eh |
| CPCM Dielectric | -0.0429138 | Eh |
| Nuclear Repulsion | 14582.96459492 | Eh |
| Zero point vibrational energy | 1.05884371 | Eh |
| <S^2> | 0.81 | (expected value: 0.75) |
| Total enthalpy | -3766.10764227 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.11818973 | Eh |
| Rotational entropy | 0.01932238 | Eh |
| Translational entropy | 0.02229101 | Eh |
| Final entropy | 0.16045758 | Eh |
| Final Gibbs free energy | -3766.26809985 | Eh |
Report data
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