GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome15-t2/3m-cyjohnphos-6ome15-t2-orcasp 3m_cyjohnphos_6ome15_t2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5424 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.019713 |
| Pd1 | O2 | 1.984959 |
| Pd1 | O4 | 2.194926 |
| Pd1 | P27 | 2.416291 |
| O2 | H3 | 0.977509 |
| O4 | H6 | 0.983251 |
| O4 | B7 | 1.397480 |
| O5 | H25 | 0.973598 |
| O5 | B7 | 1.371895 |
| B7 | O8 | 1.359476 |
| O8 | H26 | 0.987935 |
| C9 | C10 | 1.398793 |
| C9 | C11 | 1.431192 |
| C10 | C14 | 1.428444 |
| C10 | H21 | 1.103295 |
| C11 | C12 | 1.387893 |
| C11 | H19 | 1.101073 |
| C12 | H20 | 1.102646 |
| C12 | C13 | 1.426604 |
| C13 | C18 | 1.426538 |
| C13 | C14 | 1.440173 |
| C14 | C15 | 1.427748 |
| C15 | C16 | 1.381686 |
| C15 | H23 | 1.101393 |
| C16 | H24 | 1.099779 |
| C16 | C17 | 1.428050 |
| C17 | C18 | 1.393523 |
| C17 | O83 | 1.363650 |
| C18 | H22 | 1.098723 |
| P27 | C28 | 1.859473 |
| P27 | C49 | 1.869699 |
| P27 | C66 | 1.877768 |
| C28 | C47 | 1.414413 |
| C28 | C29 | 1.424278 |
| C29 | C30 | 1.415604 |
| C29 | C36 | 1.489023 |
| C30 | C32 | 1.398430 |
| C30 | H31 | 1.100551 |
| C32 | H33 | 1.100507 |
| C32 | C34 | 1.402524 |
| C34 | H35 | 1.100504 |
| C34 | C47 | 1.400102 |
| C36 | C45 | 1.412367 |
| C36 | C37 | 1.417392 |
| C37 | H38 | 1.101312 |
| C37 | C39 | 1.405771 |
| C39 | C41 | 1.404574 |
| C39 | H40 | 1.100417 |
| C41 | H42 | 1.100250 |
| C41 | C43 | 1.403188 |
| C43 | H44 | 1.099857 |
| C43 | C45 | 1.403906 |
| C45 | H46 | 1.097515 |
| C47 | H48 | 1.098666 |
| C49 | H62 | 1.113849 |
| C49 | C63 | 1.534561 |
| C49 | C50 | 1.539449 |
| C50 | C51 | 1.535135 |
| C50 | H60 | 1.108119 |
| C50 | H61 | 1.114262 |
| C51 | H52 | 1.110481 |
| C51 | H53 | 1.112341 |
| C51 | C54 | 1.533114 |
| C54 | C57 | 1.533580 |
| C54 | H55 | 1.110463 |
| C54 | H56 | 1.113901 |
| C57 | H58 | 1.112916 |
| C57 | C63 | 1.537270 |
| C57 | H59 | 1.110624 |
| C63 | H65 | 1.110307 |
| C63 | H64 | 1.111827 |
| C66 | C80 | 1.541977 |
| C66 | H79 | 1.113122 |
| C66 | C67 | 1.541250 |
| C67 | C68 | 1.533799 |
| C67 | H78 | 1.110268 |
| C67 | H77 | 1.109362 |
| C68 | H69 | 1.110462 |
| C68 | H70 | 1.113747 |
| C68 | C71 | 1.532911 |
| C71 | H73 | 1.113468 |
| C71 | H72 | 1.110180 |
| C71 | C74 | 1.532835 |
| C74 | C80 | 1.533586 |
| C74 | H76 | 1.110145 |
| C74 | H75 | 1.114002 |
| C80 | H81 | 1.114506 |
| C80 | H82 | 1.109703 |
| O83 | C84 | 1.412790 |
| C84 | H85 | 1.113824 |
| C84 | H87 | 1.113790 |
| C84 | H86 | 1.105963 |
Solvation input
| CPCM Dielectric | -0.01774570Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2224.66756092 | Eh |
| Nuclear Repulsion | 6030.39784869 | Eh |
| Electronic Energy | -8255.06540961 | Eh |
| One Electron Energy | -15105.84747015 | Eh |
| Two Electron Energy | 6850.78206054 | Eh |
| Potential Energy | -4362.27530409 | Eh |
| Kinetic Energy | 2137.60774318 | Eh |
| Virial Ratio | 2.04072769 | |
| MP2 Energy | -2228.2239845 | Eh |
| Dispersion correction | -0.081091283 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.90080 | 25.07790 | -1.82290 |
| y | 10.25500 | -12.20244 | -1.94744 |
| z | 27.49764 | -27.01557 | 0.48207 |
| μ [Debye] | 6.89004 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2224.66756092 | Eh |
| CPCM Dielectric | -0.0177457 | Eh |
| Nuclear Repulsion | 6030.39784869 | Eh |
| MP2 Energy | -2228.2239845 | Eh |
| Dispersion correction | -0.081091283 | Eh |
Report data
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