GENERAL INFO
| Title: | /3b-potol3/3b-potol3-15-t2/3b-potol3-15-t2-orcasp 3b-potol3-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5056 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.209009 |
| Pd1 | C9 | 2.009846 |
| Pd1 | O2 | 1.980532 |
| Pd1 | P28 | 2.451923 |
| O2 | H3 | 0.977467 |
| O4 | H6 | 0.984104 |
| O4 | B7 | 1.405454 |
| O5 | B7 | 1.358126 |
| O5 | H26 | 0.987583 |
| B7 | O8 | 1.369764 |
| O8 | H27 | 0.973569 |
| C9 | C10 | 1.396785 |
| C9 | C11 | 1.432346 |
| C10 | H21 | 1.102778 |
| C10 | C14 | 1.430586 |
| C11 | C12 | 1.386596 |
| C11 | H19 | 1.100734 |
| C12 | C13 | 1.427015 |
| C12 | H20 | 1.102289 |
| C13 | C14 | 1.442180 |
| C13 | C18 | 1.425051 |
| C14 | C15 | 1.425687 |
| C15 | H24 | 1.101510 |
| C15 | C16 | 1.387663 |
| C16 | H25 | 1.100818 |
| C16 | C17 | 1.421102 |
| C17 | C18 | 1.387802 |
| C17 | H22 | 1.100664 |
| C18 | H23 | 1.101590 |
| P28 | C43 | 1.855073 |
| P28 | C57 | 1.854585 |
| P28 | C29 | 1.856223 |
| C29 | C41 | 1.413225 |
| C29 | C30 | 1.422809 |
| C30 | C35 | 1.413558 |
| C30 | C31 | 1.506987 |
| C31 | H32 | 1.110213 |
| C31 | H33 | 1.107160 |
| C31 | H34 | 1.111268 |
| C35 | H36 | 1.101327 |
| C35 | C37 | 1.399985 |
| C37 | C39 | 1.402808 |
| C37 | H38 | 1.100794 |
| C39 | C41 | 1.399341 |
| C39 | H40 | 1.100350 |
| C41 | H42 | 1.100725 |
| C43 | C44 | 1.410490 |
| C43 | C52 | 1.432521 |
| C44 | C46 | 1.401831 |
| C44 | H45 | 1.098965 |
| C46 | H47 | 1.100118 |
| C46 | C48 | 1.400679 |
| C48 | H51 | 1.100268 |
| C48 | C49 | 1.402183 |
| C49 | H50 | 1.101427 |
| C49 | C52 | 1.412459 |
| C52 | C53 | 1.508295 |
| C53 | H54 | 1.106469 |
| C53 | H55 | 1.116112 |
| C53 | H56 | 1.109244 |
| C57 | C66 | 1.423168 |
| C57 | C58 | 1.410202 |
| C58 | C60 | 1.402442 |
| C58 | H59 | 1.100130 |
| C60 | H61 | 1.100457 |
| C60 | C62 | 1.401428 |
| C62 | H65 | 1.100744 |
| C62 | C63 | 1.401672 |
| C63 | C66 | 1.410231 |
| C63 | H64 | 1.101455 |
| C66 | C67 | 1.501685 |
| C67 | H68 | 1.116398 |
| C67 | H69 | 1.111490 |
| C67 | H70 | 1.107020 |
Solvation input
| CPCM Dielectric | -0.01754341Eh |
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 | -1990.51540927 | Eh |
| Nuclear Repulsion | 4800.57039453 | Eh |
| Electronic Energy | -6791.08580379 | Eh |
| One Electron Energy | -12332.36118904 | Eh |
| Two Electron Energy | 5541.27538524 | Eh |
| Potential Energy | -3894.92793404 | Eh |
| Kinetic Energy | 1904.41252477 | Eh |
| Virial Ratio | 2.04521231 | |
| MP2 Energy | -1993.61387954 | Eh |
| Dispersion correction | -0.069865844 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.60486 | 49.76142 | -1.84345 |
| y | 9.56847 | -7.60983 | 1.95864 |
| z | 26.37413 | -25.68475 | 0.68938 |
| μ [Debye] | 7.05770 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1990.51540927 | Eh |
| CPCM Dielectric | -0.01754341 | Eh |
| Nuclear Repulsion | 4800.57039453 | Eh |
| MP2 Energy | -1993.61387954 | Eh |
| Dispersion correction | -0.069865844 | Eh |
Report data
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