GENERAL INFO
| Title: | /3n-cymephos/3n-cymephos-03-c1/3n-cymephos-03-c1-orcasp 3n-cymephos-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4202 |
| 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 | P28 | 2.247330 |
| Pd1 | O4 | 2.115094 |
| Pd1 | O2 | 2.009012 |
| Pd1 | C9 | 2.270258 |
| Pd1 | C10 | 2.314422 |
| O2 | H3 | 0.977165 |
| O4 | H6 | 0.979569 |
| O4 | B7 | 1.582790 |
| O5 | B7 | 1.447865 |
| O5 | H27 | 0.973305 |
| B7 | C9 | 1.655587 |
| B7 | O8 | 1.436739 |
| O8 | H26 | 0.971492 |
| C9 | C11 | 1.444135 |
| C9 | C10 | 1.423805 |
| C10 | H21 | 1.103901 |
| C10 | C14 | 1.446954 |
| C11 | C12 | 1.376353 |
| C11 | H19 | 1.100748 |
| C12 | H20 | 1.102577 |
| C12 | C13 | 1.439498 |
| C13 | C18 | 1.420603 |
| C13 | C14 | 1.436085 |
| C14 | C15 | 1.418322 |
| C15 | H24 | 1.100151 |
| C15 | C16 | 1.393000 |
| C16 | H25 | 1.100658 |
| C16 | C17 | 1.415322 |
| C17 | C18 | 1.392898 |
| C17 | H22 | 1.100614 |
| C18 | H23 | 1.101575 |
| P28 | C63 | 1.859984 |
| P28 | C46 | 1.879506 |
| P28 | C29 | 1.876212 |
| C29 | H42 | 1.112424 |
| C29 | C30 | 1.540717 |
| C29 | C43 | 1.536087 |
| C30 | H40 | 1.107805 |
| C30 | C31 | 1.536538 |
| C30 | H41 | 1.113334 |
| C31 | H32 | 1.110304 |
| C31 | C34 | 1.531710 |
| C31 | H33 | 1.113137 |
| C34 | H35 | 1.110180 |
| C34 | C37 | 1.530626 |
| C34 | H36 | 1.113708 |
| C37 | H38 | 1.109326 |
| C37 | H39 | 1.110457 |
| C37 | C43 | 1.533486 |
| C43 | H45 | 1.107028 |
| C43 | H44 | 1.109292 |
| C46 | C47 | 1.543333 |
| C46 | H59 | 1.112895 |
| C46 | C60 | 1.539634 |
| C47 | C48 | 1.534032 |
| C47 | H58 | 1.111677 |
| C47 | H57 | 1.109404 |
| C48 | C51 | 1.532356 |
| C48 | H50 | 1.114427 |
| C48 | H49 | 1.110087 |
| C51 | H52 | 1.110256 |
| C51 | H53 | 1.112211 |
| C51 | C54 | 1.532838 |
| C54 | H56 | 1.110079 |
| C54 | C60 | 1.535498 |
| C54 | H55 | 1.114524 |
| C60 | H61 | 1.109470 |
| C60 | H62 | 1.109732 |
| C63 | C64 | 1.415739 |
| C63 | C72 | 1.430577 |
| C64 | H71 | 1.098300 |
| C64 | C65 | 1.400236 |
| C65 | H66 | 1.100208 |
| C65 | C67 | 1.400404 |
| C67 | H68 | 1.100467 |
| C67 | C69 | 1.399328 |
| C69 | C72 | 1.414572 |
| C69 | H70 | 1.100470 |
| C72 | C73 | 1.501922 |
| C73 | C85 | 1.413419 |
| C73 | C74 | 1.423198 |
| C74 | C75 | 1.511483 |
| C74 | C79 | 1.411355 |
| C75 | H78 | 1.104419 |
| C75 | H77 | 1.110589 |
| C75 | H76 | 1.109116 |
| C79 | C81 | 1.400633 |
| C79 | H80 | 1.101999 |
| C81 | C82 | 1.402378 |
| C81 | H84 | 1.101089 |
| C82 | H83 | 1.100517 |
| C82 | C85 | 1.401214 |
| C85 | H86 | 1.100972 |
Solvation input
| CPCM Dielectric | -0.01783850Eh |
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 | -2149.57517568 | Eh |
| Nuclear Repulsion | 6220.76808955 | Eh |
| Electronic Energy | -8370.34326522 | Eh |
| One Electron Energy | -15382.32336723 | Eh |
| Two Electron Energy | 7011.98010201 | Eh |
| Potential Energy | -4212.32037191 | Eh |
| Kinetic Energy | 2062.74519624 | Eh |
| Virial Ratio | 2.04209438 | |
| MP2 Energy | -2153.04916826 | Eh |
| Dispersion correction | -0.087382283 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.44745 | 30.05488 | -0.39256 |
| y | 135.84124 | -131.73177 | 4.10947 |
| z | -6.85275 | 5.91603 | -0.93672 |
| μ [Debye] | 10.75972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.57517568 | Eh |
| CPCM Dielectric | -0.0178385 | Eh |
| Nuclear Repulsion | 6220.76808955 | Eh |
| MP2 Energy | -2153.04916826 | Eh |
| Dispersion correction | -0.087382283 | Eh |
Report data
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