GENERAL INFO
| Title: | ts-to-D-prime-inner(S) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479873 |
| 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 | H133 | 1.093275 |
| C1 | C6 | 1.395920 |
| C1 | C2 | 1.416300 |
| C2 | C3 | 1.418049 |
| C2 | C7 | 1.480312 |
| C3 | H129 | 1.095970 |
| C3 | C4 | 1.399115 |
| C4 | C5 | 1.399527 |
| C4 | H130 | 1.097541 |
| C5 | C6 | 1.402048 |
| C5 | H131 | 1.096916 |
| C6 | H132 | 1.097463 |
| C7 | C13 | 1.421976 |
| C7 | C8 | 1.446734 |
| C8 | H123 | 1.100751 |
| C8 | C9 | 1.381793 |
| C9 | C10 | 1.439028 |
| C9 | H124 | 1.099914 |
| C10 | H125 | 1.100832 |
| C10 | C11 | 1.362077 |
| C11 | H126 | 1.100020 |
| C11 | C12 | 1.498436 |
| C12 | C13 | 1.523361 |
| C12 | H127 | 1.100335 |
| C12 | H128 | 1.108920 |
| C13 | O14 | 1.284463 |
| O14 | Pd15 | 2.148211 |
| Pd15 | P19 | 2.481398 |
| Pd15 | C16 | 2.115209 |
| Pd15 | P134 | 2.278500 |
| C16 | H119 | 1.107437 |
| C16 | H118 | 1.102035 |
| C16 | C17 | 1.463913 |
| C17 | C18 | 1.351975 |
| C17 | H122 | 1.101393 |
| C18 | H121 | 1.097988 |
| C18 | H120 | 1.098243 |
| P19 | C58 | 1.854710 |
| P19 | C26 | 1.862334 |
| P19 | C20 | 1.840422 |
| C20 | C25 | 1.409518 |
| C20 | C21 | 1.404935 |
| C21 | H108 | 1.095902 |
| C21 | C22 | 1.400245 |
| C22 | C23 | 1.397513 |
| C22 | H109 | 1.096470 |
| C23 | H110 | 1.096570 |
| C23 | C24 | 1.401420 |
| C24 | H111 | 1.095987 |
| C24 | C25 | 1.395621 |
| C25 | H112 | 1.096333 |
| C26 | C31 | 1.409561 |
| C26 | C27 | 1.415711 |
| C27 | C32 | 1.511151 |
| C27 | C28 | 1.410535 |
| C28 | H93 | 1.095291 |
| C28 | C29 | 1.393404 |
| C29 | C30 | 1.397145 |
| C29 | H92 | 1.096069 |
| C30 | H91 | 1.096081 |
| C30 | C31 | 1.395605 |
| C31 | H90 | 1.094540 |
| C32 | N34 | 1.361529 |
| C32 | O33 | 1.232722 |
| N34 | H88 | 1.022608 |
| N34 | C35 | 1.468549 |
| C35 | H77 | 1.100051 |
| C35 | C36 | 1.566858 |
| C35 | C43 | 1.524511 |
| C36 | C37 | 1.527634 |
| C36 | H76 | 1.104907 |
| C36 | N49 | 1.451888 |
| C37 | C42 | 1.408460 |
| C37 | C38 | 1.404969 |
| C38 | H83 | 1.093403 |
| C38 | C39 | 1.400665 |
| C39 | C40 | 1.396904 |
| C39 | H84 | 1.096813 |
| C40 | C41 | 1.399471 |
| C40 | H85 | 1.096292 |
| C41 | C42 | 1.398010 |
| C41 | H86 | 1.096545 |
| C42 | H87 | 1.093532 |
| C43 | C48 | 1.405694 |
| C43 | C44 | 1.403892 |
| C44 | H82 | 1.096134 |
| C44 | C45 | 1.399765 |
| C45 | H81 | 1.096645 |
| C45 | C46 | 1.399897 |
| C46 | H80 | 1.096563 |
| C46 | C47 | 1.400835 |
| C47 | H79 | 1.096626 |
| C47 | C48 | 1.398802 |
| C48 | H78 | 1.097845 |
| N49 | H89 | 1.017424 |
| N49 | C50 | 1.356506 |
| C50 | C52 | 1.505295 |
| C50 | O51 | 1.235906 |
| C52 | C57 | 1.408053 |
| C52 | C53 | 1.418227 |
| C53 | P134 | 1.860720 |
| C53 | C54 | 1.409223 |
| C54 | C55 | 1.396115 |
| C54 | H94 | 1.093879 |
| C55 | H95 | 1.096155 |
| C55 | C56 | 1.396059 |
| C56 | C57 | 1.392803 |
| C56 | H96 | 1.095995 |
| C57 | H97 | 1.094281 |
| C58 | C59 | 1.407259 |
| C58 | C63 | 1.408377 |
| C59 | H117 | 1.095817 |
| C59 | C60 | 1.398801 |
| C60 | H116 | 1.097106 |
| C60 | C61 | 1.399774 |
| C61 | C62 | 1.400009 |
| C61 | H115 | 1.096595 |
| C62 | C63 | 1.399531 |
| C62 | H114 | 1.096610 |
| C63 | H113 | 1.095099 |
| C64 | H106 | 1.096399 |
| C64 | C65 | 1.396965 |
| C64 | C69 | 1.399651 |
| C65 | H107 | 1.093771 |
| C65 | C66 | 1.405771 |
| C66 | C67 | 1.406727 |
| C66 | P134 | 1.849085 |
| C67 | C68 | 1.400353 |
| C67 | H103 | 1.094674 |
| C68 | H104 | 1.096432 |
| C68 | C69 | 1.399161 |
| C69 | H105 | 1.096369 |
| C70 | C75 | 1.408320 |
| C70 | C71 | 1.406794 |
| C70 | P134 | 1.847643 |
| C71 | H98 | 1.095418 |
| C71 | C72 | 1.401065 |
| C72 | C73 | 1.397826 |
| C72 | H99 | 1.096230 |
| C73 | C74 | 1.401212 |
| C73 | H100 | 1.096238 |
| C74 | H101 | 1.096156 |
| C74 | C75 | 1.396333 |
| C75 | H102 | 1.095001 |
Solvation input
| CPCM Dielectric | -0.04566026490994Eh |
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 | -3767.82630144767973 | Eh |
| Nuclear Repulsion | 14825.46643368212244 | Eh |
| Electronic Energy | -18593.24707486489206 | Eh |
| One Electron Energy | -34750.77402283327683 | Eh |
| Two Electron Energy | 16157.52694796838659 | Eh |
| Potential Energy | -7421.92882467413619 | Eh |
| Kinetic Energy | 3654.10252322645647 | Eh |
| Virial Ratio | 2.03112221879336 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.250225144 | 25.769230900 | -2.480994244 |
| y | 6.031681737 | -11.573032491 | -5.541350755 |
| z | 26.636152214 | -23.986361619 | 2.649790595 |
| μ [Debye] | 16.838004748 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3767.82630145 | Eh |
| Final Single Point Energy | -3767.82630145 | Eh |
| CPCM Dielectric | -0.04566026 | Eh |
| Nuclear Repulsion | 14825.46643368 | Eh |
| Zero point vibrational energy | 1.07226097 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -3766.68657602 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.11357035 | Eh |
| Rotational entropy | 0.01929901 | Eh |
| Translational entropy | 0.02229229 | Eh |
| Final entropy | 0.15516165 | Eh |
| Final Gibbs free energy | -3766.84173767 | Eh |
Report data
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