GENERAL INFO
| Title: | C(R) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479862 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C68H57N2O3P2Pd |
| Calculation type: | Single point Minimum |
| Method: | DFT ( r2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H95 | 1.094232 |
| C1 | C6 | 1.396255 |
| C1 | C2 | 1.407898 |
| C2 | P7 | 1.854573 |
| C2 | C3 | 1.416894 |
| C3 | C4 | 1.407309 |
| C3 | C14 | 1.501868 |
| C4 | H98 | 1.094737 |
| C4 | C5 | 1.393093 |
| C5 | H97 | 1.096040 |
| C5 | C6 | 1.397419 |
| C6 | H96 | 1.096193 |
| P7 | C8 | 1.848600 |
| P7 | C41 | 1.843240 |
| P7 | Pd16 | 2.390933 |
| C8 | C9 | 1.407582 |
| C8 | C13 | 1.409507 |
| C9 | C10 | 1.401170 |
| C9 | H104 | 1.096577 |
| C10 | C11 | 1.397546 |
| C10 | H105 | 1.096282 |
| C11 | C12 | 1.401239 |
| C11 | H106 | 1.096126 |
| C12 | C13 | 1.396620 |
| C12 | H107 | 1.096553 |
| C13 | H108 | 1.095816 |
| C14 | O15 | 1.236778 |
| C14 | N76 | 1.358307 |
| Pd16 | C25 | 2.239469 |
| Pd16 | C24 | 2.194866 |
| Pd16 | P17 | 2.357562 |
| Pd16 | C26 | 2.258751 |
| P17 | C18 | 1.838595 |
| P17 | C47 | 1.863581 |
| P17 | C55 | 1.856260 |
| C18 | C19 | 1.403775 |
| C18 | C23 | 1.408854 |
| C19 | C20 | 1.400122 |
| C19 | H114 | 1.095310 |
| C20 | C21 | 1.398011 |
| C20 | H115 | 1.096463 |
| C21 | H116 | 1.096559 |
| C21 | C22 | 1.401392 |
| C22 | H117 | 1.095945 |
| C22 | C23 | 1.395612 |
| C23 | H118 | 1.097048 |
| C24 | H100 | 1.100308 |
| C24 | C25 | 1.410481 |
| C24 | C26 | 1.407141 |
| C25 | H99 | 1.097291 |
| C25 | H101 | 1.097748 |
| C26 | H103 | 1.099414 |
| C26 | H102 | 1.091243 |
| C27 | C36 | 1.421148 |
| C27 | C30 | 1.479926 |
| C27 | C28 | 1.474282 |
| C28 | C40 | 1.459303 |
| C28 | O29 | 1.257813 |
| C30 | C35 | 1.417484 |
| C30 | C31 | 1.416506 |
| C31 | H133 | 1.096888 |
| C31 | C32 | 1.398385 |
| C32 | H132 | 1.097520 |
| C32 | C33 | 1.401017 |
| C33 | H131 | 1.096747 |
| C33 | C34 | 1.402825 |
| C34 | H130 | 1.097730 |
| C34 | C35 | 1.396745 |
| C35 | H129 | 1.092496 |
| C36 | H128 | 1.099197 |
| C36 | C37 | 1.394989 |
| C37 | C38 | 1.414249 |
| C37 | H127 | 1.099052 |
| C38 | H126 | 1.097672 |
| C38 | C39 | 1.400328 |
| C39 | H125 | 1.100795 |
| C39 | C40 | 1.396500 |
| C40 | H124 | 1.098542 |
| C41 | C42 | 1.407978 |
| C41 | C46 | 1.405154 |
| C42 | C43 | 1.398517 |
| C42 | H109 | 1.095730 |
| C43 | H110 | 1.096335 |
| C43 | C44 | 1.400640 |
| C44 | C45 | 1.399102 |
| C44 | H111 | 1.096353 |
| C45 | C46 | 1.398989 |
| C45 | H112 | 1.096467 |
| C46 | H113 | 1.095484 |
| C47 | C52 | 1.410422 |
| C47 | C48 | 1.415943 |
| C48 | C49 | 1.409940 |
| C48 | C53 | 1.509312 |
| C49 | C50 | 1.392737 |
| C49 | H94 | 1.095481 |
| C50 | H93 | 1.096023 |
| C50 | C51 | 1.398161 |
| C51 | C52 | 1.394929 |
| C51 | H92 | 1.096022 |
| C52 | H91 | 1.094055 |
| C53 | N61 | 1.352184 |
| C53 | O54 | 1.233779 |
| C55 | C60 | 1.408818 |
| C55 | C56 | 1.406556 |
| C56 | H123 | 1.093926 |
| C56 | C57 | 1.399119 |
| C57 | C58 | 1.398891 |
| C57 | H122 | 1.096213 |
| C58 | C59 | 1.399653 |
| C58 | H121 | 1.096340 |
| C59 | C60 | 1.398701 |
| C59 | H120 | 1.096347 |
| C60 | H119 | 1.095122 |
| N61 | H89 | 1.026170 |
| N61 | C62 | 1.460894 |
| C62 | C70 | 1.521541 |
| C62 | H78 | 1.104371 |
| C62 | C63 | 1.549022 |
| C63 | H77 | 1.104125 |
| C63 | C64 | 1.515250 |
| C63 | N76 | 1.464935 |
| C64 | C69 | 1.403705 |
| C64 | C65 | 1.405159 |
| C65 | C66 | 1.399100 |
| C65 | H84 | 1.097700 |
| C66 | C67 | 1.400045 |
| C66 | H85 | 1.095532 |
| C67 | C68 | 1.400212 |
| C67 | H86 | 1.096716 |
| C68 | H87 | 1.096605 |
| C68 | C69 | 1.399484 |
| C69 | H88 | 1.097141 |
| C70 | C75 | 1.403719 |
| C70 | C71 | 1.401858 |
| C71 | H83 | 1.096862 |
| C71 | C72 | 1.399292 |
| C72 | H82 | 1.096601 |
| C72 | C73 | 1.400258 |
| C73 | H81 | 1.096600 |
| C73 | C74 | 1.400580 |
| C74 | C75 | 1.399374 |
| C74 | H80 | 1.096735 |
| C75 | H79 | 1.097758 |
| N76 | H90 | 1.019774 |
Solvation input
| CPCM Dielectric | -0.05892996330325Eh |
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 | -3767.23763748730926 | Eh |
| Nuclear Repulsion | 14593.42088595377209 | Eh |
| Electronic Energy | -18360.59959347777840 | Eh |
| One Electron Energy | -34283.89453075749043 | Eh |
| Two Electron Energy | 15923.29493727971203 | Eh |
| Potential Energy | -7420.88791491206939 | Eh |
| Kinetic Energy | 3653.65027742476059 | Eh |
| Virial Ratio | 2.03108873357814 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -57.551236206 | 65.955078486 | 8.403842280 |
| y | 20.288990801 | -19.738022559 | 0.550968242 |
| z | 48.669159822 | -45.387405148 | 3.281754673 |
| μ [Debye] | 22.974542148 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3767.23763749 | Eh |
| Final Single Point Energy | -3767.23763749 | Eh |
| CPCM Dielectric | -0.05892996 | Eh |
| Nuclear Repulsion | 14593.42088595 | Eh |
| Zero point vibrational energy | 1.05936786 | Eh |
| <S^2> | 0.764 | (expected value: 0.75) |
| Total enthalpy | -3766.10965262 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.1163083 | Eh |
| Rotational entropy | 0.0193403 | Eh |
| Translational entropy | 0.02229101 | Eh |
| Final entropy | 0.15859407 | Eh |
| Final Gibbs free energy | -3766.26824669 | Eh |
Report data
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