GENERAL INFO
| Title: | /3b-potol3/3b-potol3-17-ts-t2-t3/3b-potol3-17-ts-t2-t3-orcasp 3b-potol3-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5052 |
| 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 | C12 | 2.008348 |
| Pd1 | O2 | 2.000515 |
| Pd1 | P31 | 2.412661 |
| O2 | H3 | 0.978561 |
| O4 | H6 | 0.978216 |
| O4 | H5 | 0.978756 |
| O7 | B9 | 1.397924 |
| O7 | H8 | 0.975962 |
| B9 | O10 | 1.368645 |
| B9 | O11 | 1.371970 |
| O10 | H29 | 0.973805 |
| O11 | H30 | 0.979692 |
| C12 | C13 | 1.392824 |
| C12 | C14 | 1.430234 |
| C13 | C17 | 1.428455 |
| C13 | H24 | 1.102174 |
| C14 | C15 | 1.387663 |
| C14 | H22 | 1.100939 |
| C15 | H23 | 1.102283 |
| C15 | C16 | 1.425428 |
| C16 | C17 | 1.442564 |
| C16 | C21 | 1.425221 |
| C17 | C18 | 1.426512 |
| C18 | C19 | 1.387725 |
| C18 | H27 | 1.101593 |
| C19 | C20 | 1.421579 |
| C19 | H28 | 1.100897 |
| C20 | H25 | 1.100689 |
| C20 | C21 | 1.387738 |
| C21 | H26 | 1.101655 |
| P31 | C46 | 1.838455 |
| P31 | C32 | 1.852593 |
| P31 | C60 | 1.850109 |
| C32 | C44 | 1.411978 |
| C32 | C33 | 1.425672 |
| C33 | C38 | 1.410733 |
| C33 | C34 | 1.506456 |
| C34 | H36 | 1.108721 |
| C34 | H35 | 1.106948 |
| C34 | H37 | 1.107135 |
| C38 | H39 | 1.101673 |
| C38 | C40 | 1.402136 |
| C40 | C42 | 1.400602 |
| C40 | H41 | 1.100809 |
| C42 | C44 | 1.402000 |
| C42 | H43 | 1.100280 |
| C44 | H45 | 1.100636 |
| C46 | C47 | 1.407987 |
| C46 | C55 | 1.421778 |
| C47 | H48 | 1.100287 |
| C47 | C49 | 1.400690 |
| C49 | C51 | 1.402498 |
| C49 | H50 | 1.100420 |
| C51 | H54 | 1.100677 |
| C51 | C52 | 1.401672 |
| C52 | H53 | 1.101383 |
| C52 | C55 | 1.409531 |
| C55 | C56 | 1.505249 |
| C56 | H58 | 1.112794 |
| C56 | H59 | 1.106431 |
| C56 | H57 | 1.109674 |
| C60 | C61 | 1.414618 |
| C60 | C69 | 1.429184 |
| C61 | C63 | 1.402447 |
| C61 | H62 | 1.100662 |
| C63 | H64 | 1.100409 |
| C63 | C65 | 1.401838 |
| C65 | H68 | 1.100495 |
| C65 | C66 | 1.401903 |
| C66 | H67 | 1.101759 |
| C66 | C69 | 1.412589 |
| C69 | C70 | 1.507758 |
| C70 | H71 | 1.110671 |
| C70 | H72 | 1.113733 |
| C70 | H73 | 1.107850 |
Solvation input
| CPCM Dielectric | -0.01906375Eh |
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 | -2066.75584240 | Eh |
| Nuclear Repulsion | 5115.79361910 | Eh |
| Electronic Energy | -7182.54946150 | Eh |
| One Electron Energy | -13067.73134828 | Eh |
| Two Electron Energy | 5885.18188678 | Eh |
| Potential Energy | -4047.28477984 | Eh |
| Kinetic Energy | 1980.52893743 | Eh |
| Virial Ratio | 2.04353731 | |
| MP2 Energy | -2069.97760114 | Eh |
| Dispersion correction | -0.073118573 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.39062 | -43.98607 | 2.40455 |
| y | -12.28804 | 10.92371 | -1.36433 |
| z | -21.97793 | 22.62309 | 0.64516 |
| μ [Debye] | 7.21597 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2066.7558424 | Eh |
| CPCM Dielectric | -0.01906375 | Eh |
| Nuclear Repulsion | 5115.7936191 | Eh |
| MP2 Energy | -2069.97760114 | Eh |
| Dispersion correction | -0.073118573 | Eh |
Report data
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