GENERAL INFO
| Title: | /3n-tbuxphos/3n-tbuxphos-64-t3ob-1h2o 3n-tbuxphos-64-t3ob-1h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/852 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H50BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P13 | 2.267739 |
| Pd1 | O4 | 2.049320 |
| Pd1 | O2 | 2.022908 |
| Pd1 | O10 | 2.187509 |
| O2 | H3 | 0.982114 |
| O4 | B5 | 1.340193 |
| B5 | O8 | 1.391266 |
| B5 | O6 | 1.419868 |
| O6 | H7 | 0.974311 |
| O8 | H9 | 0.973476 |
| O10 | H12 | 1.003966 |
| O10 | H11 | 0.999854 |
| P13 | C14 | 1.933368 |
| P13 | C75 | 1.936227 |
| P13 | C27 | 1.865705 |
| C14 | C23 | 1.540347 |
| C14 | C15 | 1.539714 |
| C14 | C19 | 1.539721 |
| C15 | H18 | 1.111411 |
| C15 | H16 | 1.104749 |
| C15 | H17 | 1.108615 |
| C19 | H21 | 1.103542 |
| C19 | H22 | 1.105750 |
| C19 | H20 | 1.110958 |
| C23 | H24 | 1.110678 |
| C23 | H26 | 1.107557 |
| C23 | H25 | 1.105096 |
| C27 | C28 | 1.427455 |
| C27 | C73 | 1.416137 |
| C28 | C29 | 1.415663 |
| C28 | C35 | 1.502548 |
| C29 | H30 | 1.100055 |
| C29 | C31 | 1.398506 |
| C31 | C33 | 1.400404 |
| C31 | H32 | 1.100481 |
| C33 | C73 | 1.399484 |
| C33 | H34 | 1.100336 |
| C35 | C62 | 1.426958 |
| C35 | C36 | 1.419262 |
| C36 | C37 | 1.523475 |
| C36 | C47 | 1.408212 |
| C37 | C38 | 1.541286 |
| C37 | C42 | 1.533762 |
| C37 | H46 | 1.107552 |
| C38 | H41 | 1.109737 |
| C38 | H39 | 1.109957 |
| C38 | H40 | 1.107575 |
| C42 | H44 | 1.109922 |
| C42 | H45 | 1.107714 |
| C42 | H43 | 1.109365 |
| C47 | H48 | 1.097711 |
| C47 | C49 | 1.402324 |
| C49 | C50 | 1.523487 |
| C49 | C60 | 1.407042 |
| C50 | C56 | 1.531989 |
| C50 | C51 | 1.541845 |
| C50 | H55 | 1.113858 |
| C51 | H52 | 1.108763 |
| C51 | H54 | 1.108789 |
| C51 | H53 | 1.109642 |
| C56 | H58 | 1.108630 |
| C56 | H59 | 1.109673 |
| C56 | H57 | 1.108458 |
| C60 | C62 | 1.407222 |
| C60 | H61 | 1.101620 |
| C62 | C63 | 1.529797 |
| C63 | C69 | 1.538268 |
| C63 | H68 | 1.108732 |
| C63 | C64 | 1.540336 |
| C64 | H66 | 1.109908 |
| C64 | H67 | 1.109632 |
| C64 | H65 | 1.106758 |
| C69 | H71 | 1.107745 |
| C69 | H72 | 1.108846 |
| C69 | H70 | 1.109615 |
| C73 | H74 | 1.095466 |
| C75 | C76 | 1.537806 |
| C75 | C80 | 1.536956 |
| C75 | C84 | 1.543479 |
| C76 | H77 | 1.107410 |
| C76 | H79 | 1.110839 |
| C76 | H78 | 1.106392 |
| C80 | H83 | 1.110810 |
| C80 | H82 | 1.106450 |
| C80 | H81 | 1.106767 |
| C84 | H86 | 1.111188 |
| C84 | H87 | 1.106688 |
| C84 | H85 | 1.105511 |
Solvation input
| CPCM Dielectric | -0.01256143Eh |
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 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2000.24222346 | Eh |
| Nuclear Repulsion | 5508.77451757 | Eh |
| Electronic Energy | -7509.01674104 | Eh |
| One Electron Energy | -13763.44916472 | Eh |
| Two Electron Energy | 6254.43242368 | Eh |
| Potential Energy | -3914.34818543 | Eh |
| Kinetic Energy | 1914.10596197 | Eh |
| Virial Ratio | 2.04500078 | |
| MP2 Energy | -2003.47502039 | Eh |
| Dispersion correction | -0.080822918 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.68866 | 33.60942 | 0.92076 |
| y | 99.99312 | -98.21010 | 1.78302 |
| z | 30.84765 | -30.58171 | 0.26594 |
| μ [Debye] | 5.14530 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2000.24222346 | Eh |
| CPCM Dielectric | -0.01256143 | Eh |
| Nuclear Repulsion | 5508.77451757 | Eh |
| MP2 Energy | -2003.47502039 | Eh |
| Dispersion correction | -0.080822918 | Eh |
Report data
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