GENERAL INFO
| Title: | /3e-cymephos/3e-cymephos-13-t1 3e-cymephos-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1260 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H44BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.985892 |
| Pd1 | C10 | 2.345902 |
| Pd1 | C9 | 2.313511 |
| Pd1 | O4 | 2.090956 |
| Pd1 | P28 | 2.298737 |
| O2 | H3 | 0.978331 |
| O4 | B7 | 1.569284 |
| O4 | H6 | 0.981064 |
| O5 | B7 | 1.454887 |
| O5 | H26 | 0.972013 |
| B7 | O8 | 1.443516 |
| B7 | C9 | 1.647963 |
| O8 | H27 | 0.973593 |
| C9 | C10 | 1.418600 |
| C9 | C11 | 1.441645 |
| C10 | H21 | 1.103360 |
| C10 | C14 | 1.441537 |
| C11 | C12 | 1.379029 |
| C11 | H19 | 1.100568 |
| C12 | H20 | 1.102130 |
| C12 | C13 | 1.436522 |
| C13 | C18 | 1.423193 |
| C13 | C14 | 1.439420 |
| C14 | C15 | 1.420585 |
| C15 | C16 | 1.390878 |
| C15 | H24 | 1.100884 |
| C16 | H25 | 1.100601 |
| C16 | C17 | 1.417774 |
| C17 | C18 | 1.390277 |
| C17 | H22 | 1.100540 |
| C18 | H23 | 1.101345 |
| P28 | C46 | 1.869376 |
| P28 | C63 | 1.849499 |
| P28 | C29 | 1.866597 |
| C29 | C30 | 1.539015 |
| C29 | C43 | 1.536533 |
| C29 | H42 | 1.113231 |
| C30 | C31 | 1.534792 |
| C30 | H41 | 1.113783 |
| C30 | H40 | 1.106892 |
| C31 | H33 | 1.112400 |
| C31 | C34 | 1.532563 |
| C31 | H32 | 1.110331 |
| C34 | H36 | 1.113785 |
| C34 | H35 | 1.110342 |
| C34 | C37 | 1.533217 |
| C37 | C43 | 1.537367 |
| C37 | H38 | 1.112866 |
| C37 | H39 | 1.110473 |
| C43 | H44 | 1.112065 |
| C43 | H45 | 1.109487 |
| C46 | H59 | 1.114033 |
| C46 | C47 | 1.539687 |
| C46 | C60 | 1.542550 |
| C47 | H57 | 1.109848 |
| C47 | H58 | 1.108180 |
| C47 | C48 | 1.534729 |
| C48 | H49 | 1.110635 |
| C48 | C51 | 1.533728 |
| C48 | H50 | 1.114613 |
| C51 | C54 | 1.533016 |
| C51 | H53 | 1.112154 |
| C51 | H52 | 1.110299 |
| C54 | H55 | 1.114314 |
| C54 | C60 | 1.534278 |
| C54 | H56 | 1.110228 |
| C60 | H62 | 1.110145 |
| C60 | H61 | 1.111968 |
| C63 | C72 | 1.422059 |
| C63 | C64 | 1.415609 |
| C64 | C65 | 1.399430 |
| C64 | H71 | 1.099094 |
| C65 | H66 | 1.100350 |
| C65 | C67 | 1.402579 |
| C67 | H68 | 1.100508 |
| C67 | C69 | 1.398656 |
| C69 | C72 | 1.414026 |
| C69 | H70 | 1.100638 |
| C72 | C73 | 1.494697 |
| C73 | C85 | 1.408282 |
| C73 | C74 | 1.423825 |
| C74 | C75 | 1.510692 |
| C74 | C79 | 1.411108 |
| C75 | H77 | 1.106948 |
| C75 | H76 | 1.107801 |
| C75 | H78 | 1.109762 |
| C79 | H80 | 1.101022 |
| C79 | C81 | 1.403955 |
| C81 | H84 | 1.100652 |
| C81 | C82 | 1.400873 |
| C82 | C85 | 1.402715 |
| C82 | H83 | 1.099983 |
| C85 | H86 | 1.097914 |
Solvation input
| CPCM Dielectric | -0.01627038Eh |
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 | -2149.59537498 | Eh |
| Nuclear Repulsion | 6129.50598748 | Eh |
| Electronic Energy | -8279.10136246 | Eh |
| One Electron Energy | -15201.58881029 | Eh |
| Two Electron Energy | 6922.48744783 | Eh |
| Potential Energy | -4212.36100894 | Eh |
| Kinetic Energy | 2062.76563395 | Eh |
| Virial Ratio | 2.04209385 | |
| MP2 Energy | -2153.05960208 | Eh |
| Dispersion correction | -0.084704524 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 64.16778 | -62.43809 | 1.72969 |
| y | 24.05464 | -24.06135 | -0.00671 |
| z | 32.97534 | -32.96224 | 0.01311 |
| μ [Debye] | 4.39668 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.59537498 | Eh |
| CPCM Dielectric | -0.01627038 | Eh |
| Nuclear Repulsion | 6129.50598748 | Eh |
| MP2 Energy | -2153.05960208 | Eh |
| Dispersion correction | -0.084704524 | Eh |
Report data
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