GENERAL INFO
| Title: | TSto-D(R) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479863 |
| 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 | H95 | 1.094664 |
| C1 | C6 | 1.396892 |
| C1 | C2 | 1.408536 |
| C2 | P7 | 1.859681 |
| C2 | C3 | 1.416662 |
| C3 | C4 | 1.406881 |
| C3 | C14 | 1.502999 |
| C4 | H98 | 1.095014 |
| C4 | C5 | 1.393316 |
| C5 | H97 | 1.096142 |
| C5 | C6 | 1.397769 |
| C6 | H96 | 1.096345 |
| P7 | C8 | 1.850086 |
| P7 | C41 | 1.847682 |
| P7 | Pd16 | 2.370051 |
| C8 | C9 | 1.406783 |
| C8 | C13 | 1.409235 |
| C9 | C10 | 1.402028 |
| C9 | H104 | 1.096859 |
| C10 | C11 | 1.397608 |
| C10 | H105 | 1.096452 |
| C11 | C12 | 1.401980 |
| C11 | H106 | 1.096258 |
| C12 | C13 | 1.396665 |
| C12 | H107 | 1.096684 |
| C13 | H108 | 1.096991 |
| C14 | O15 | 1.235449 |
| C14 | N76 | 1.358187 |
| Pd16 | C25 | 2.169594 |
| Pd16 | P17 | 2.328086 |
| Pd16 | C24 | 2.194648 |
| P17 | C18 | 1.843955 |
| P17 | C47 | 1.859037 |
| P17 | C55 | 1.856814 |
| C18 | C19 | 1.403590 |
| C18 | C23 | 1.408526 |
| C19 | C20 | 1.400503 |
| C19 | H114 | 1.095747 |
| C20 | C21 | 1.398137 |
| C20 | H115 | 1.096677 |
| C21 | H116 | 1.096632 |
| C21 | C22 | 1.401677 |
| C22 | H117 | 1.096174 |
| C22 | C23 | 1.395844 |
| C23 | H118 | 1.097186 |
| C24 | C26 | 1.424259 |
| C24 | H100 | 1.099716 |
| C24 | C25 | 1.422926 |
| C25 | H101 | 1.098732 |
| C25 | H99 | 1.097714 |
| C26 | H102 | 1.094455 |
| C26 | H103 | 1.098176 |
| C27 | C36 | 1.435686 |
| C27 | C28 | 1.493560 |
| C27 | C30 | 1.503669 |
| C28 | C40 | 1.459788 |
| C28 | O29 | 1.247602 |
| C30 | C35 | 1.412974 |
| C30 | C31 | 1.413376 |
| C31 | H133 | 1.094373 |
| C31 | C32 | 1.398040 |
| C32 | H132 | 1.096951 |
| C32 | C33 | 1.399270 |
| C33 | H131 | 1.096606 |
| C33 | C34 | 1.399505 |
| C34 | H130 | 1.097224 |
| C34 | C35 | 1.398891 |
| C35 | H129 | 1.090818 |
| C36 | C37 | 1.393047 |
| C36 | H128 | 1.096260 |
| C37 | H127 | 1.098696 |
| C37 | C38 | 1.402612 |
| C38 | H126 | 1.096783 |
| C38 | C39 | 1.407860 |
| C39 | C40 | 1.384910 |
| C39 | H125 | 1.099375 |
| C40 | H124 | 1.098237 |
| C41 | C42 | 1.406921 |
| C41 | C46 | 1.406852 |
| C42 | C43 | 1.399604 |
| C42 | H109 | 1.095813 |
| C43 | H110 | 1.096542 |
| C43 | C44 | 1.400122 |
| C44 | C45 | 1.400026 |
| C44 | H111 | 1.096460 |
| C45 | C46 | 1.398664 |
| C45 | H112 | 1.096628 |
| C46 | H113 | 1.096409 |
| C47 | C52 | 1.409704 |
| C47 | C48 | 1.414377 |
| C48 | C49 | 1.409616 |
| C48 | C53 | 1.511586 |
| C49 | C50 | 1.393707 |
| C49 | H94 | 1.095834 |
| C50 | H93 | 1.096150 |
| C50 | C51 | 1.398522 |
| C51 | C52 | 1.395566 |
| C51 | H92 | 1.096202 |
| C52 | H91 | 1.094642 |
| C53 | N61 | 1.355388 |
| C53 | O54 | 1.233730 |
| C55 | C60 | 1.408623 |
| C55 | C56 | 1.405991 |
| C56 | H123 | 1.094589 |
| C56 | C57 | 1.399421 |
| C57 | C58 | 1.399218 |
| C57 | H122 | 1.096422 |
| C58 | C59 | 1.400043 |
| C58 | H121 | 1.096478 |
| C59 | C60 | 1.399004 |
| C59 | H120 | 1.096532 |
| C60 | H119 | 1.095530 |
| N61 | H89 | 1.024254 |
| N61 | C62 | 1.459293 |
| C62 | C63 | 1.549348 |
| C62 | C70 | 1.522136 |
| C62 | H78 | 1.101690 |
| C63 | H77 | 1.104169 |
| C63 | C64 | 1.516246 |
| C63 | N76 | 1.462548 |
| C64 | C69 | 1.403127 |
| C64 | C65 | 1.405482 |
| C65 | C66 | 1.398784 |
| C65 | H84 | 1.097864 |
| C66 | C67 | 1.400366 |
| C66 | H85 | 1.095686 |
| C67 | C68 | 1.400008 |
| C67 | H86 | 1.096638 |
| C68 | H87 | 1.096583 |
| C68 | C69 | 1.399811 |
| C69 | H88 | 1.097074 |
| C70 | C75 | 1.404072 |
| C70 | C71 | 1.401837 |
| C71 | H83 | 1.096492 |
| C71 | C72 | 1.399510 |
| C72 | H82 | 1.096783 |
| C72 | C73 | 1.400151 |
| C73 | C74 | 1.400726 |
| C73 | H81 | 1.096621 |
| C74 | C75 | 1.399324 |
| C74 | H80 | 1.096736 |
| C75 | H79 | 1.097602 |
| N76 | H90 | 1.020086 |
Solvation input
| CPCM Dielectric | -0.04445203866831Eh |
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 | -3767.23363176100247 | Eh |
| Nuclear Repulsion | 14578.78928596218975 | Eh |
| Electronic Energy | -18345.97846568452223 | Eh |
| One Electron Energy | -34258.35402802781755 | Eh |
| Two Electron Energy | 15912.37556234329713 | Eh |
| Potential Energy | -7420.91831442460989 | Eh |
| Kinetic Energy | 3653.68468266360742 | Eh |
| Virial Ratio | 2.03107792788912 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -69.359421827 | 73.743954668 | 4.384532841 |
| y | 32.482917854 | -32.617490858 | -0.134573003 |
| z | 45.090242319 | -43.115323557 | 1.974918762 |
| μ [Debye] | 12.227750432 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3767.23363176 | Eh |
| Final Single Point Energy | -3767.23363176 | Eh |
| CPCM Dielectric | -0.04445204 | Eh |
| Nuclear Repulsion | 14578.78928596 | Eh |
| Zero point vibrational energy | 1.05975492 | Eh |
| <S^2> | 0.791 | (expected value: 0.75) |
| Total enthalpy | -3766.10602496 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.11474118 | Eh |
| Rotational entropy | 0.01934296 | Eh |
| Translational entropy | 0.02229101 | Eh |
| Final entropy | 0.15702961 | Eh |
| Final Gibbs free energy | -3766.26305457 | Eh |
Report data
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