GENERAL INFO
| Title: | TSto-Dprime(R) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479870 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C68H58N2O3P2Pd |
| Calculation type: | Single point |
| Method: | DFT ( r2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H95 | 1.094354 |
| C1 | C6 | 1.396659 |
| C1 | C2 | 1.407759 |
| C2 | P7 | 1.858521 |
| C2 | C3 | 1.417075 |
| C3 | C4 | 1.407366 |
| C3 | C14 | 1.502324 |
| C4 | H98 | 1.094688 |
| C4 | C5 | 1.393164 |
| C5 | H97 | 1.096085 |
| C5 | C6 | 1.397211 |
| C6 | H96 | 1.096283 |
| P7 | C8 | 1.849781 |
| P7 | C41 | 1.846604 |
| P7 | Pd16 | 2.384892 |
| C8 | C13 | 1.408562 |
| C8 | C9 | 1.406932 |
| C9 | C10 | 1.401533 |
| C9 | H104 | 1.096569 |
| C10 | H105 | 1.096398 |
| C10 | C11 | 1.397665 |
| C11 | C12 | 1.401310 |
| C11 | H106 | 1.096248 |
| C12 | C13 | 1.396146 |
| C12 | H107 | 1.095686 |
| C13 | H108 | 1.096896 |
| C14 | O15 | 1.236723 |
| C14 | N76 | 1.358515 |
| Pd16 | C25 | 2.163885 |
| Pd16 | P17 | 2.337647 |
| Pd16 | C24 | 2.192318 |
| P17 | C18 | 1.842271 |
| P17 | C47 | 1.862112 |
| P17 | C55 | 1.857112 |
| C18 | C19 | 1.403910 |
| C18 | C23 | 1.408776 |
| C19 | C20 | 1.400441 |
| C19 | H114 | 1.095673 |
| C20 | H115 | 1.096540 |
| C20 | C21 | 1.397963 |
| C21 | C22 | 1.401489 |
| C21 | H116 | 1.096590 |
| C22 | H117 | 1.096014 |
| C22 | C23 | 1.395670 |
| C23 | H118 | 1.096998 |
| C24 | C26 | 1.407178 |
| C24 | H100 | 1.099672 |
| C24 | C25 | 1.423793 |
| C25 | H99 | 1.097461 |
| C25 | H101 | 1.098558 |
| C26 | H102 | 1.092442 |
| C26 | H103 | 1.097771 |
| C27 | C28 | 1.466397 |
| C27 | C30 | 1.485664 |
| C27 | C36 | 1.449930 |
| C28 | C40 | 1.532993 |
| C28 | O29 | 1.241327 |
| C30 | C35 | 1.417250 |
| C30 | C31 | 1.417657 |
| C31 | C32 | 1.398436 |
| C31 | H133 | 1.095200 |
| C32 | H132 | 1.097488 |
| C32 | C33 | 1.399497 |
| C33 | C34 | 1.401258 |
| C33 | H131 | 1.096632 |
| C34 | C35 | 1.397762 |
| C34 | H130 | 1.097652 |
| C35 | H129 | 1.092166 |
| C36 | C37 | 1.378814 |
| C36 | H128 | 1.098862 |
| C37 | H127 | 1.099868 |
| C37 | C38 | 1.440550 |
| C38 | C39 | 1.360926 |
| C38 | H126 | 1.099879 |
| C39 | H125 | 1.098533 |
| C39 | C40 | 1.495710 |
| C40 | H134 | 1.110763 |
| C40 | H124 | 1.102041 |
| C41 | C42 | 1.407783 |
| C41 | C46 | 1.405264 |
| C42 | C43 | 1.398803 |
| C42 | H109 | 1.095755 |
| C43 | H110 | 1.096440 |
| C43 | C44 | 1.400559 |
| C44 | C45 | 1.399261 |
| C44 | H111 | 1.096412 |
| C45 | C46 | 1.399077 |
| C45 | H112 | 1.096548 |
| C46 | H113 | 1.095331 |
| C47 | C52 | 1.410242 |
| C47 | C48 | 1.414920 |
| C48 | C49 | 1.410160 |
| C48 | C53 | 1.509239 |
| C49 | C50 | 1.392852 |
| C49 | H94 | 1.095432 |
| C50 | H93 | 1.096079 |
| C50 | C51 | 1.398342 |
| C51 | C52 | 1.395097 |
| C51 | H92 | 1.096124 |
| C52 | H91 | 1.094065 |
| C53 | N61 | 1.354471 |
| C53 | O54 | 1.233655 |
| C55 | C56 | 1.406394 |
| C55 | C60 | 1.408759 |
| C56 | H123 | 1.094301 |
| C56 | C57 | 1.399249 |
| C57 | H122 | 1.096293 |
| C57 | C58 | 1.399030 |
| C58 | C59 | 1.399772 |
| C58 | H121 | 1.096402 |
| C59 | H120 | 1.096436 |
| C59 | C60 | 1.398863 |
| C60 | H119 | 1.095228 |
| N61 | H89 | 1.024600 |
| N61 | C62 | 1.460764 |
| C62 | C70 | 1.523039 |
| C62 | H78 | 1.103180 |
| C62 | C63 | 1.555727 |
| C63 | C64 | 1.515831 |
| C63 | H77 | 1.103811 |
| C63 | N76 | 1.463069 |
| C64 | C65 | 1.405554 |
| C64 | C69 | 1.402911 |
| C65 | C66 | 1.398739 |
| C65 | H84 | 1.098071 |
| C66 | C67 | 1.400584 |
| C66 | H85 | 1.096669 |
| C67 | C68 | 1.400104 |
| C67 | H86 | 1.096632 |
| C68 | H87 | 1.096557 |
| C68 | C69 | 1.400122 |
| C69 | H88 | 1.097056 |
| C70 | C71 | 1.400834 |
| C70 | C75 | 1.405156 |
| C71 | H83 | 1.095828 |
| C71 | C72 | 1.399928 |
| C72 | H82 | 1.096530 |
| C72 | C73 | 1.399545 |
| C73 | C74 | 1.401059 |
| C73 | H81 | 1.096593 |
| C74 | H80 | 1.096698 |
| C74 | C75 | 1.398719 |
| C75 | H79 | 1.097711 |
| N76 | H90 | 1.020080 |
Solvation input
| CPCM Dielectric | -0.04482968752771Eh |
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 | -3767.84386053011622 | Eh |
| Nuclear Repulsion | 14669.38667277230343 | Eh |
| Electronic Energy | -18437.18570361489037 | Eh |
| One Electron Energy | -34437.76166869411099 | Eh |
| Two Electron Energy | 16000.57596507922062 | Eh |
| Potential Energy | -7422.07195458793922 | Eh |
| Kinetic Energy | 3654.22809405782300 | Eh |
| Virial Ratio | 2.03109159131502 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -59.504128515 | 65.435288670 | 5.931160155 |
| y | 27.191879825 | -26.633205789 | 0.558674036 |
| z | 40.175268223 | -37.136767645 | 3.038500578 |
| μ [Debye] | 16.998389474 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3767.84386053 | Eh |
| Final Single Point Energy | -3767.84386053 | Eh |
| CPCM Dielectric | -0.04482969 | Eh |
| Nuclear Repulsion | 14669.38667277 | Eh |
| Zero point vibrational energy | 1.07154054 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -3766.70445193 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.11476662 | Eh |
| Rotational entropy | 0.01933248 | Eh |
| Translational entropy | 0.02229229 | Eh |
| Final entropy | 0.15639139 | Eh |
| Final Gibbs free energy | -3766.86084332 | Eh |
Report data
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