GENERAL INFO
| Title: | D(S) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479860 |
| 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 | 1.398553 |
| C1 | C2 | 1.408119 |
| C1 | H95 | 1.095160 |
| C2 | P7 | 1.864290 |
| C2 | C3 | 1.422372 |
| C3 | C14 | 1.511274 |
| C3 | C4 | 1.406309 |
| C4 | H98 | 1.094966 |
| C4 | C5 | 1.395789 |
| C5 | C6 | 1.396754 |
| C5 | H97 | 1.096175 |
| C6 | H96 | 1.096509 |
| P7 | Pd16 | 2.251258 |
| P7 | C41 | 1.851510 |
| P7 | C8 | 1.857191 |
| C8 | C9 | 1.406577 |
| C8 | C13 | 1.408534 |
| C9 | H104 | 1.097076 |
| C9 | C10 | 1.401730 |
| C10 | H105 | 1.096703 |
| C10 | C11 | 1.397850 |
| C11 | H106 | 1.096443 |
| C11 | C12 | 1.401954 |
| C12 | H107 | 1.096812 |
| C12 | C13 | 1.397141 |
| C13 | H108 | 1.099419 |
| C14 | O15 | 1.234251 |
| C14 | N76 | 1.360460 |
| Pd16 | P17 | 2.275654 |
| P17 | C47 | 1.850736 |
| P17 | C18 | 1.840596 |
| P17 | C55 | 1.843582 |
| C18 | C19 | 1.405605 |
| C18 | C23 | 1.410178 |
| C19 | C20 | 1.401285 |
| C19 | H114 | 1.095776 |
| C20 | H115 | 1.096748 |
| C20 | C21 | 1.398433 |
| C21 | H116 | 1.096510 |
| C21 | C22 | 1.402364 |
| C22 | H117 | 1.096733 |
| C22 | C23 | 1.396606 |
| C23 | H118 | 1.097897 |
| C24 | C26 | 1.502839 |
| C24 | C25 | 1.341998 |
| C24 | H100 | 1.100575 |
| C25 | H101 | 1.101047 |
| C25 | H99 | 1.101852 |
| C26 | C27 | 1.574415 |
| C26 | H102 | 1.107666 |
| C26 | H103 | 1.104108 |
| C27 | C28 | 1.557665 |
| C27 | C36 | 1.513630 |
| C27 | C30 | 1.532407 |
| C28 | C40 | 1.460693 |
| C28 | O29 | 1.230125 |
| C30 | C31 | 1.401532 |
| C30 | C35 | 1.407992 |
| C31 | C32 | 1.402487 |
| C31 | H133 | 1.093537 |
| C32 | C33 | 1.396788 |
| C32 | H132 | 1.096787 |
| C33 | C34 | 1.401481 |
| C33 | H131 | 1.096655 |
| C34 | C35 | 1.396186 |
| C34 | H130 | 1.096488 |
| C35 | H129 | 1.097258 |
| C36 | C37 | 1.374317 |
| C36 | H128 | 1.097590 |
| C37 | H127 | 1.098713 |
| C37 | C38 | 1.418164 |
| C38 | C39 | 1.409992 |
| C38 | H126 | 1.097050 |
| C39 | C40 | 1.385335 |
| C39 | H125 | 1.098529 |
| C40 | H124 | 1.097041 |
| C41 | C42 | 1.406710 |
| C41 | C46 | 1.407487 |
| C42 | H109 | 1.096189 |
| C42 | C43 | 1.400084 |
| C43 | C44 | 1.400003 |
| C43 | H110 | 1.096737 |
| C44 | H111 | 1.096622 |
| C44 | C45 | 1.400592 |
| C45 | C46 | 1.398565 |
| C45 | H112 | 1.096621 |
| C46 | H113 | 1.099375 |
| C47 | C52 | 1.404955 |
| C47 | C48 | 1.412213 |
| C48 | C53 | 1.509044 |
| C48 | C49 | 1.407162 |
| C49 | C50 | 1.397194 |
| C49 | H94 | 1.096762 |
| C50 | C51 | 1.399603 |
| C50 | H93 | 1.096271 |
| C51 | C52 | 1.397874 |
| C51 | H92 | 1.096335 |
| C52 | H91 | 1.096983 |
| C53 | N61 | 1.352211 |
| C53 | O54 | 1.240894 |
| C55 | C56 | 1.407727 |
| C55 | C60 | 1.406178 |
| C56 | C57 | 1.398443 |
| C56 | H123 | 1.098794 |
| C57 | C58 | 1.400849 |
| C57 | H122 | 1.096555 |
| C58 | H121 | 1.096575 |
| C58 | C59 | 1.400104 |
| C59 | H120 | 1.096730 |
| C59 | C60 | 1.400177 |
| C60 | H119 | 1.096438 |
| N61 | H89 | 1.019301 |
| N61 | C62 | 1.454766 |
| C62 | C70 | 1.521137 |
| C62 | C63 | 1.555573 |
| C62 | H78 | 1.102373 |
| C63 | H77 | 1.104997 |
| C63 | C64 | 1.516062 |
| C63 | N76 | 1.460375 |
| C64 | C69 | 1.403085 |
| C64 | C65 | 1.405261 |
| C65 | C66 | 1.398667 |
| C65 | H84 | 1.097681 |
| C66 | C67 | 1.400309 |
| C66 | H85 | 1.096325 |
| C67 | H86 | 1.096596 |
| C67 | C68 | 1.399746 |
| C68 | H87 | 1.096579 |
| C68 | C69 | 1.399660 |
| C69 | H88 | 1.097117 |
| C70 | C75 | 1.405617 |
| C70 | C71 | 1.402712 |
| C71 | H83 | 1.096629 |
| C71 | C72 | 1.400103 |
| C72 | H82 | 1.096843 |
| C72 | C73 | 1.399520 |
| C73 | H81 | 1.096658 |
| C73 | C74 | 1.401026 |
| C74 | H80 | 1.096707 |
| C74 | C75 | 1.398923 |
| C75 | H79 | 1.097788 |
| N76 | H90 | 1.020143 |
Solvation input
| CPCM Dielectric | -0.05126126866053Eh |
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 | -3767.23233710242312 | Eh |
| Nuclear Repulsion | 14402.05240528361355 | Eh |
| Electronic Energy | -18169.23348111737505 | Eh |
| One Electron Energy | -33911.29885385238595 | Eh |
| Two Electron Energy | 15742.06537273501090 | Eh |
| Potential Energy | -7421.15920097379694 | Eh |
| Kinetic Energy | 3653.92686387137383 | Eh |
| Virial Ratio | 2.03100923402473 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -89.705570795 | 88.882157585 | -0.823413211 |
| y | 41.059375948 | -42.125637286 | -1.066261338 |
| z | -10.347344884 | 10.301062166 | -0.046282718 |
| μ [Debye] | 3.426306601 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3767.2323371 | Eh |
| Final Single Point Energy | -3767.2323371 | Eh |
| CPCM Dielectric | -0.05126127 | Eh |
| Nuclear Repulsion | 14402.05240528 | Eh |
| Zero point vibrational energy | 1.0588499 | Eh |
| <S^2> | 0.81 | (expected value: 0.75) |
| Total enthalpy | -3766.10386437 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.11956886 | Eh |
| Rotational entropy | 0.01938113 | Eh |
| Translational entropy | 0.02229101 | Eh |
| Final entropy | 0.16189545 | Eh |
| Final Gibbs free energy | -3766.26575983 | Eh |
Report data
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