GENERAL INFO
| Title: | TSto-D(S) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479859 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C68H57N2O3P2Pd |
| Calculation type: | Single point |
| Method: | DFT ( r2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.399506 |
| C1 | C6 | 1.399238 |
| C1 | H133 | 1.096512 |
| C2 | C3 | 1.398368 |
| C2 | H131 | 1.097091 |
| C3 | C4 | 1.412485 |
| C3 | H129 | 1.091997 |
| C4 | C7 | 1.500722 |
| C4 | C5 | 1.412214 |
| C5 | C6 | 1.398706 |
| C5 | H130 | 1.096520 |
| C6 | H132 | 1.096854 |
| C7 | C13 | 1.495033 |
| C7 | C8 | 1.426633 |
| C8 | H124 | 1.097440 |
| C8 | C9 | 1.395971 |
| C9 | H125 | 1.098661 |
| C9 | C10 | 1.402155 |
| C10 | H126 | 1.097058 |
| C10 | C11 | 1.407671 |
| C11 | C12 | 1.385115 |
| C11 | H127 | 1.099433 |
| C12 | H128 | 1.098343 |
| C12 | C13 | 1.457028 |
| C13 | O14 | 1.247040 |
| C15 | C16 | 1.422526 |
| C15 | H102 | 1.094435 |
| C15 | H103 | 1.096749 |
| C16 | H100 | 1.101238 |
| C16 | C17 | 1.423969 |
| C16 | Pd18 | 2.203346 |
| C17 | H99 | 1.097661 |
| C17 | Pd18 | 2.160263 |
| C17 | H101 | 1.098583 |
| Pd18 | P26 | 2.367976 |
| Pd18 | P19 | 2.327983 |
| P19 | C55 | 1.844785 |
| P19 | C61 | 1.859553 |
| P19 | C20 | 1.856732 |
| C20 | C25 | 1.408952 |
| C20 | C21 | 1.405897 |
| C21 | H123 | 1.094642 |
| C21 | C22 | 1.399629 |
| C22 | C23 | 1.399048 |
| C22 | H122 | 1.096428 |
| C23 | C24 | 1.400214 |
| C23 | H121 | 1.096498 |
| C24 | C25 | 1.398813 |
| C24 | H120 | 1.096539 |
| C25 | H119 | 1.095599 |
| P26 | C27 | 1.847688 |
| P26 | C33 | 1.860517 |
| P26 | C48 | 1.850196 |
| C27 | C32 | 1.407357 |
| C27 | C28 | 1.406418 |
| C28 | C29 | 1.400054 |
| C28 | H109 | 1.095736 |
| C29 | H110 | 1.096563 |
| C29 | C30 | 1.399774 |
| C30 | H111 | 1.096460 |
| C30 | C31 | 1.400413 |
| C31 | C32 | 1.398284 |
| C31 | H112 | 1.096644 |
| C32 | H113 | 1.096515 |
| C33 | C34 | 1.408402 |
| C33 | C38 | 1.417198 |
| C34 | C35 | 1.397225 |
| C34 | H95 | 1.094868 |
| C35 | H96 | 1.096373 |
| C35 | C36 | 1.397760 |
| C36 | H97 | 1.096128 |
| C36 | C37 | 1.393573 |
| C37 | C38 | 1.406250 |
| C37 | H98 | 1.095122 |
| C38 | C39 | 1.501972 |
| C39 | O54 | 1.235526 |
| C39 | N40 | 1.357581 |
| N40 | C41 | 1.460618 |
| N40 | H90 | 1.020401 |
| C41 | C69 | 1.551575 |
| C41 | C42 | 1.515793 |
| C41 | H77 | 1.104278 |
| C42 | C47 | 1.402588 |
| C42 | C43 | 1.405709 |
| C43 | H84 | 1.099050 |
| C43 | C44 | 1.398822 |
| C44 | C45 | 1.400348 |
| C44 | H85 | 1.096396 |
| C45 | C46 | 1.399870 |
| C45 | H86 | 1.096523 |
| C46 | H87 | 1.096518 |
| C46 | C47 | 1.399684 |
| C47 | H88 | 1.096965 |
| C48 | C49 | 1.407157 |
| C48 | C53 | 1.408339 |
| C49 | C50 | 1.401749 |
| C49 | H104 | 1.096755 |
| C50 | H105 | 1.096514 |
| C50 | C51 | 1.397976 |
| C51 | C52 | 1.401677 |
| C51 | H106 | 1.096454 |
| C52 | C53 | 1.396980 |
| C52 | H107 | 1.095565 |
| C53 | H108 | 1.096096 |
| C55 | C56 | 1.403692 |
| C55 | C60 | 1.408700 |
| C56 | C57 | 1.400575 |
| C56 | H114 | 1.095789 |
| C57 | C58 | 1.398077 |
| C57 | H115 | 1.096697 |
| C58 | H116 | 1.096639 |
| C58 | C59 | 1.401736 |
| C59 | H117 | 1.096169 |
| C59 | C60 | 1.395771 |
| C60 | H118 | 1.097156 |
| C61 | C62 | 1.414736 |
| C61 | C66 | 1.409472 |
| C62 | C63 | 1.409623 |
| C62 | C67 | 1.511746 |
| C63 | C64 | 1.393721 |
| C63 | H94 | 1.095830 |
| C64 | H93 | 1.096149 |
| C64 | C65 | 1.398433 |
| C65 | C66 | 1.395672 |
| C65 | H92 | 1.096211 |
| C66 | H91 | 1.094500 |
| C67 | N68 | 1.355436 |
| C67 | O76 | 1.234265 |
| N68 | H89 | 1.024323 |
| N68 | C69 | 1.459592 |
| C69 | H78 | 1.102447 |
| C69 | C70 | 1.521425 |
| C70 | C75 | 1.403815 |
| C70 | C71 | 1.401069 |
| C71 | H83 | 1.096151 |
| C71 | C72 | 1.399061 |
| C72 | H82 | 1.096866 |
| C72 | C73 | 1.400292 |
| C73 | C74 | 1.400795 |
| C73 | H81 | 1.096600 |
| C74 | C75 | 1.399485 |
| C74 | H80 | 1.096732 |
| C75 | H79 | 1.097641 |
Solvation input
| CPCM Dielectric | -0.04217251186749Eh |
Parameters: |
|
| Epsilon | 7.5650 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| Pd | 1.9560 |
| P | 2.1600 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3767.23375237123400 | Eh |
| Nuclear Repulsion | 14551.20187239113875 | Eh |
| Electronic Energy | -18318.39345225050783 | Eh |
| One Electron Energy | -34202.85371247689181 | Eh |
| Two Electron Energy | 15884.46026022638580 | Eh |
| Potential Energy | -7420.91108853706828 | Eh |
| Kinetic Energy | 3653.67733616583473 | Eh |
| Virial Ratio | 2.03108003410191 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -73.635922230 | 77.227431584 | 3.591509354 |
| y | 38.538751038 | -37.918775601 | 0.619975437 |
| z | 45.193124126 | -42.931386157 | 2.261737969 |
| μ [Debye] | 10.902733605 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3767.23375237 | Eh |
| Final Single Point Energy | -3767.23375237 | Eh |
| CPCM Dielectric | -0.04217251 | Eh |
| Nuclear Repulsion | 14551.20187239 | Eh |
| Zero point vibrational energy | 1.05920461 | Eh |
| <S^2> | 0.788 | (expected value: 0.75) |
| Total enthalpy | -3766.1064614 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.11551461 | Eh |
| Rotational entropy | 0.01934752 | Eh |
| Translational entropy | 0.02229101 | Eh |
| Final entropy | 0.1578076 | Eh |
| Final Gibbs free energy | -3766.26426901 | Eh |
Report data
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