GENERAL INFO
| Title: | /3b-potol3/3b-potol3-25-ts-t5-t6/3b-potol3-25-ts-t5-t6-orcasp 3b-potol3-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5036 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.125427 |
| Pd1 | C10 | 2.168956 |
| Pd1 | O27 | 1.984762 |
| Pd1 | P31 | 2.319075 |
| O2 | H3 | 0.975114 |
| O2 | B4 | 1.518312 |
| B4 | O5 | 1.425223 |
| B4 | O6 | 1.431014 |
| B4 | O7 | 1.562955 |
| O5 | H30 | 0.971463 |
| O6 | H29 | 0.971724 |
| O7 | H8 | 1.221361 |
| O7 | H9 | 0.978506 |
| H8 | C10 | 1.434409 |
| C10 | C12 | 1.439259 |
| C10 | C11 | 1.404139 |
| C11 | H22 | 1.103430 |
| C11 | C15 | 1.425361 |
| C12 | H20 | 1.101613 |
| C12 | C13 | 1.385506 |
| C13 | H21 | 1.102060 |
| C13 | C14 | 1.428825 |
| C14 | C19 | 1.424419 |
| C14 | C15 | 1.444070 |
| C15 | C16 | 1.426746 |
| C16 | H25 | 1.101324 |
| C16 | C17 | 1.386971 |
| C17 | C18 | 1.421587 |
| C17 | H26 | 1.100640 |
| C18 | H23 | 1.100769 |
| C18 | C19 | 1.388278 |
| C19 | H24 | 1.101453 |
| O27 | H28 | 0.978312 |
| P31 | C60 | 1.848828 |
| P31 | C32 | 1.845572 |
| P31 | C46 | 1.836781 |
| C32 | C33 | 1.429182 |
| C32 | C44 | 1.411856 |
| C33 | C34 | 1.504825 |
| C33 | C38 | 1.410391 |
| C34 | H35 | 1.106233 |
| C34 | H37 | 1.108155 |
| C34 | H36 | 1.115638 |
| C38 | H39 | 1.101437 |
| C38 | C40 | 1.402247 |
| C40 | C42 | 1.401719 |
| C40 | H41 | 1.100599 |
| C42 | C44 | 1.401866 |
| C42 | H43 | 1.100193 |
| C44 | H45 | 1.099883 |
| C46 | C47 | 1.409851 |
| C46 | C55 | 1.423644 |
| C47 | C49 | 1.400197 |
| C47 | H48 | 1.100369 |
| C49 | H50 | 1.100278 |
| C49 | C51 | 1.402506 |
| C51 | C52 | 1.401152 |
| C51 | H54 | 1.100739 |
| C52 | H53 | 1.101348 |
| C52 | C55 | 1.410810 |
| C55 | C56 | 1.502690 |
| C56 | H59 | 1.108933 |
| C56 | H57 | 1.106477 |
| C56 | H58 | 1.115272 |
| C60 | C61 | 1.413117 |
| C60 | C69 | 1.425391 |
| C61 | C63 | 1.400508 |
| C61 | H62 | 1.100424 |
| C63 | C65 | 1.401180 |
| C63 | H64 | 1.100319 |
| C65 | H68 | 1.100818 |
| C65 | C66 | 1.401197 |
| C66 | C69 | 1.411178 |
| C66 | H67 | 1.101567 |
| C69 | C70 | 1.508024 |
| C70 | H73 | 1.109211 |
| C70 | H71 | 1.107034 |
| C70 | H72 | 1.106655 |
Solvation input
| CPCM Dielectric | -0.01866894Eh |
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 | -2066.73777225 | Eh |
| Nuclear Repulsion | 5122.97682904 | Eh |
| Electronic Energy | -7189.71460129 | Eh |
| One Electron Energy | -13082.69839640 | Eh |
| Two Electron Energy | 5892.98379510 | Eh |
| Potential Energy | -4047.07225118 | Eh |
| Kinetic Energy | 1980.33447893 | Eh |
| Virial Ratio | 2.04363066 | |
| MP2 Energy | -2069.96325817 | Eh |
| Dispersion correction | -0.071688068 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.16964 | -42.50764 | 1.66200 |
| y | -28.15770 | 28.26449 | 0.10679 |
| z | -28.99085 | 29.10520 | 0.11435 |
| μ [Debye] | 4.24313 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2066.73777225 | Eh |
| CPCM Dielectric | -0.01866894 | Eh |
| Nuclear Repulsion | 5122.97682904 | Eh |
| MP2 Energy | -2069.96325817 | Eh |
| Dispersion correction | -0.071688068 | Eh |
Report data
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