GENERAL INFO
| Title: | Cprime(S) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479866 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C68H58N2O3P2Pd |
| Calculation type: | Single point Minimum |
| Method: | DFT ( r2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H89 | 1.094103 |
| C1 | C2 | 1.407542 |
| C1 | C6 | 1.396363 |
| C2 | P7 | 1.855422 |
| C2 | C3 | 1.416542 |
| C3 | C4 | 1.406905 |
| C3 | C14 | 1.501737 |
| C4 | H92 | 1.094797 |
| C4 | C5 | 1.393362 |
| C5 | H91 | 1.095996 |
| C5 | C6 | 1.397028 |
| C6 | H90 | 1.096127 |
| P7 | C35 | 1.843217 |
| P7 | Pd16 | 2.385159 |
| P7 | C8 | 1.850334 |
| C8 | C9 | 1.406880 |
| C8 | C13 | 1.409272 |
| C9 | H98 | 1.096627 |
| C9 | C10 | 1.401476 |
| C10 | H99 | 1.096195 |
| C10 | C11 | 1.397265 |
| C11 | H100 | 1.096187 |
| C11 | C12 | 1.401600 |
| C12 | C13 | 1.396695 |
| C12 | H101 | 1.096833 |
| C13 | H102 | 1.095914 |
| C14 | N70 | 1.357609 |
| C14 | O15 | 1.236332 |
| Pd16 | C24 | 2.197107 |
| Pd16 | C25 | 2.215566 |
| Pd16 | P17 | 2.359329 |
| Pd16 | C26 | 2.220802 |
| P17 | C41 | 1.864207 |
| P17 | C18 | 1.839373 |
| P17 | C49 | 1.855442 |
| C18 | C23 | 1.408399 |
| C18 | C19 | 1.403465 |
| C19 | C20 | 1.400136 |
| C19 | H108 | 1.095050 |
| C20 | H109 | 1.096402 |
| C20 | C21 | 1.397737 |
| C21 | H110 | 1.096550 |
| C21 | C22 | 1.401131 |
| C22 | H111 | 1.095888 |
| C22 | C23 | 1.395743 |
| C23 | H112 | 1.097038 |
| C24 | C25 | 1.412329 |
| C24 | H94 | 1.099347 |
| C24 | C26 | 1.407187 |
| C25 | H93 | 1.097539 |
| C25 | H95 | 1.097003 |
| C26 | H96 | 1.091650 |
| C26 | H97 | 1.099098 |
| C27 | C28 | 1.540692 |
| C27 | H134 | 1.103175 |
| C27 | H133 | 1.112276 |
| C27 | C30 | 1.497113 |
| C28 | C34 | 1.444818 |
| C28 | O29 | 1.249974 |
| C30 | C31 | 1.362431 |
| C30 | H121 | 1.099662 |
| C31 | C32 | 1.439587 |
| C31 | H120 | 1.101665 |
| C32 | H119 | 1.100242 |
| C32 | C33 | 1.385555 |
| C33 | H118 | 1.102240 |
| C33 | C34 | 1.439938 |
| C34 | C122 | 1.474252 |
| C35 | C36 | 1.408352 |
| C35 | C40 | 1.404866 |
| C36 | C37 | 1.398259 |
| C36 | H103 | 1.095716 |
| C37 | H104 | 1.096277 |
| C37 | C38 | 1.400674 |
| C38 | H105 | 1.096311 |
| C38 | C39 | 1.398864 |
| C39 | C40 | 1.399060 |
| C39 | H106 | 1.096379 |
| C40 | H107 | 1.095201 |
| C41 | C42 | 1.415586 |
| C41 | C46 | 1.410597 |
| C42 | C43 | 1.409649 |
| C42 | C47 | 1.508385 |
| C43 | C44 | 1.392582 |
| C43 | H88 | 1.095527 |
| C44 | C45 | 1.398215 |
| C44 | H87 | 1.095974 |
| C45 | H86 | 1.095968 |
| C45 | C46 | 1.394766 |
| C46 | H85 | 1.093913 |
| C47 | N55 | 1.351271 |
| C47 | O48 | 1.233451 |
| C49 | C54 | 1.408771 |
| C49 | C50 | 1.406567 |
| C50 | H117 | 1.093789 |
| C50 | C51 | 1.399018 |
| C51 | C52 | 1.398872 |
| C51 | H116 | 1.096137 |
| C52 | C53 | 1.399559 |
| C52 | H115 | 1.096300 |
| C53 | H114 | 1.096305 |
| C53 | C54 | 1.398663 |
| C54 | H113 | 1.095070 |
| N55 | H83 | 1.026880 |
| N55 | C56 | 1.462047 |
| C56 | C64 | 1.519646 |
| C56 | C57 | 1.549113 |
| C56 | H72 | 1.105220 |
| C57 | N70 | 1.465076 |
| C57 | C58 | 1.514492 |
| C57 | H71 | 1.104343 |
| C58 | C59 | 1.404884 |
| C58 | C63 | 1.403378 |
| C59 | H78 | 1.098345 |
| C59 | C60 | 1.399302 |
| C60 | C61 | 1.399882 |
| C60 | H79 | 1.096440 |
| C61 | C62 | 1.399950 |
| C61 | H80 | 1.096420 |
| C62 | H81 | 1.096436 |
| C62 | C63 | 1.399027 |
| C63 | H82 | 1.096895 |
| C64 | C69 | 1.403178 |
| C64 | C65 | 1.401975 |
| C65 | C66 | 1.398768 |
| C65 | H77 | 1.099108 |
| C66 | C67 | 1.400703 |
| C66 | H76 | 1.096857 |
| C67 | C68 | 1.400660 |
| C67 | H75 | 1.096639 |
| C68 | H74 | 1.096762 |
| C68 | C69 | 1.399796 |
| C69 | H73 | 1.098023 |
| N70 | H84 | 1.019685 |
| C122 | C124 | 1.421895 |
| C122 | C123 | 1.421662 |
| C123 | H126 | 1.096088 |
| C123 | C125 | 1.397933 |
| C124 | H128 | 1.092088 |
| C124 | C127 | 1.397165 |
| C125 | C129 | 1.400888 |
| C125 | H130 | 1.098096 |
| C127 | H131 | 1.098303 |
| C127 | C129 | 1.403054 |
| C129 | H132 | 1.096858 |
Solvation input
| CPCM Dielectric | -0.07018157092332Eh |
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 | -3767.84728266356797 | Eh |
| Nuclear Repulsion | 14644.17057927875976 | Eh |
| Electronic Energy | -18411.94768037140602 | Eh |
| One Electron Energy | -34383.13898953150783 | Eh |
| Two Electron Energy | 15971.19130916010181 | Eh |
| Potential Energy | -7422.02639379967604 | Eh |
| Kinetic Energy | 3654.17911113610808 | Eh |
| Virial Ratio | 2.03110634921563 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -70.196060943 | 78.835709315 | 8.639648372 |
| y | 37.388813451 | -36.310662326 | 1.078151125 |
| z | 42.489030491 | -35.504233894 | 6.984796597 |
| μ [Debye] | 28.371899203 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3767.84728266 | Eh |
| Final Single Point Energy | -3767.84728266 | Eh |
| CPCM Dielectric | -0.07018157 | Eh |
| Nuclear Repulsion | 14644.17057928 | Eh |
| Zero point vibrational energy | 1.07172358 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Total enthalpy | -3766.70707557 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.11590473 | Eh |
| Rotational entropy | 0.01934331 | Eh |
| Translational entropy | 0.02229229 | Eh |
| Final entropy | 0.15754033 | Eh |
| Final Gibbs free energy | -3766.86461589 | Eh |
Report data
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