GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-16-t2-h2o/3t-tbujohnphos-16-t2-h2o-orcasp 3t-tbujohnphos-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3828 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.030475 |
| Pd1 | O7 | 1.991050 |
| Pd1 | O2 | 2.167837 |
| Pd1 | P31 | 2.497973 |
| O2 | B4 | 1.413096 |
| O2 | H3 | 0.985062 |
| B4 | O5 | 1.344139 |
| B4 | O6 | 1.377678 |
| O5 | H29 | 1.011526 |
| O6 | H30 | 0.973647 |
| O7 | H8 | 0.977013 |
| O9 | H11 | 1.003777 |
| O9 | H10 | 0.979953 |
| C12 | C14 | 1.434017 |
| C12 | C13 | 1.392768 |
| C13 | C17 | 1.426997 |
| C13 | H24 | 1.100395 |
| C14 | C15 | 1.390533 |
| C14 | H22 | 1.102602 |
| C15 | C16 | 1.424309 |
| C15 | H23 | 1.102403 |
| C16 | C21 | 1.425796 |
| C16 | C17 | 1.442302 |
| C17 | C18 | 1.426979 |
| C18 | H27 | 1.101861 |
| C18 | C19 | 1.386894 |
| C19 | H28 | 1.100871 |
| C19 | C20 | 1.422334 |
| C20 | H25 | 1.100618 |
| C20 | C21 | 1.387182 |
| C21 | H26 | 1.101610 |
| P31 | C53 | 1.935503 |
| P31 | C32 | 1.861291 |
| P31 | C66 | 1.935825 |
| C32 | C33 | 1.423521 |
| C32 | C51 | 1.414038 |
| C33 | C34 | 1.494164 |
| C33 | C45 | 1.413991 |
| C34 | C35 | 1.412074 |
| C34 | C43 | 1.413714 |
| C35 | C37 | 1.406816 |
| C35 | H36 | 1.100214 |
| C37 | H38 | 1.100409 |
| C37 | C39 | 1.407184 |
| C39 | C41 | 1.402659 |
| C39 | H40 | 1.100183 |
| C41 | H42 | 1.099709 |
| C41 | C43 | 1.405294 |
| C43 | H44 | 1.099575 |
| C45 | C47 | 1.399205 |
| C45 | H46 | 1.100617 |
| C47 | C48 | 1.401332 |
| C47 | H50 | 1.100476 |
| C48 | H49 | 1.100426 |
| C48 | C51 | 1.400493 |
| C51 | H52 | 1.096574 |
| C53 | C62 | 1.537213 |
| C53 | C58 | 1.538246 |
| C53 | C54 | 1.539923 |
| C54 | H55 | 1.101894 |
| C54 | H56 | 1.110795 |
| C54 | H57 | 1.107875 |
| C58 | H60 | 1.110872 |
| C58 | H61 | 1.107536 |
| C58 | H59 | 1.106048 |
| C62 | H65 | 1.102452 |
| C62 | H63 | 1.111170 |
| C62 | H64 | 1.107358 |
| C66 | C75 | 1.545141 |
| C66 | C71 | 1.538277 |
| C66 | C67 | 1.542998 |
| C67 | H69 | 1.111308 |
| C67 | H70 | 1.107794 |
| C67 | H68 | 1.106479 |
| C71 | H72 | 1.105967 |
| C71 | H73 | 1.111007 |
| C71 | H74 | 1.106855 |
| C75 | H76 | 1.111163 |
| C75 | H77 | 1.106724 |
| C75 | H78 | 1.107613 |
Solvation input
| CPCM Dielectric | -0.01600295Eh |
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 | -2032.30172999 | Eh |
| Nuclear Repulsion | 5260.91752739 | Eh |
| Electronic Energy | -7293.21925738 | Eh |
| One Electron Energy | -13310.65577116 | Eh |
| Two Electron Energy | 6017.43651378 | Eh |
| Potential Energy | -3978.40408814 | Eh |
| Kinetic Energy | 1946.10235816 | Eh |
| Virial Ratio | 2.04429334 | |
| MP2 Energy | -2035.51946028 | Eh |
| Dispersion correction | -0.077306981 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.99685 | 34.56570 | -1.43115 |
| y | -11.43071 | 10.40297 | -1.02775 |
| z | 29.09786 | -28.16734 | 0.93052 |
| μ [Debye] | 5.06471 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.30172999 | Eh |
| CPCM Dielectric | -0.01600295 | Eh |
| Nuclear Repulsion | 5260.91752739 | Eh |
| MP2 Energy | -2035.51946028 | Eh |
| Dispersion correction | -0.077306981 | Eh |
Report data
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