GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-04-ts-c1-c2 9f-pcpr3-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/411 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.021411 |
| Pd1 | P28 | 2.254324 |
| Pd1 | C9 | 2.198136 |
| Pd1 | O4 | 2.110545 |
| O2 | H3 | 0.978930 |
| O4 | B7 | 1.538283 |
| O4 | H6 | 0.979470 |
| O5 | B7 | 1.430515 |
| O5 | H26 | 0.972956 |
| B7 | C9 | 1.781617 |
| B7 | O8 | 1.425026 |
| O8 | H27 | 0.971322 |
| C9 | C10 | 1.402540 |
| C9 | C11 | 1.444159 |
| C10 | H21 | 1.102690 |
| C10 | C14 | 1.422213 |
| C11 | C12 | 1.382204 |
| C11 | H19 | 1.103090 |
| C12 | H20 | 1.101779 |
| C12 | C13 | 1.429425 |
| C13 | C18 | 1.423395 |
| C13 | C14 | 1.444047 |
| C14 | C15 | 1.426154 |
| C15 | H24 | 1.101517 |
| C15 | C16 | 1.387942 |
| C16 | H25 | 1.100458 |
| C16 | C17 | 1.421223 |
| C17 | C18 | 1.389639 |
| C17 | H22 | 1.100699 |
| C18 | H23 | 1.101277 |
| P28 | C45 | 1.823482 |
| P28 | C29 | 1.824512 |
| P28 | C37 | 1.830556 |
| C29 | C33 | 1.515691 |
| C29 | C30 | 1.520174 |
| C29 | H36 | 1.103509 |
| C30 | C33 | 1.502031 |
| C30 | H32 | 1.103072 |
| C30 | H31 | 1.101433 |
| C33 | H35 | 1.105359 |
| C33 | H34 | 1.100990 |
| C37 | C38 | 1.509701 |
| C37 | C41 | 1.518428 |
| C37 | H44 | 1.101095 |
| C38 | C41 | 1.506410 |
| C38 | H39 | 1.101082 |
| C38 | H40 | 1.099880 |
| C41 | H43 | 1.101138 |
| C41 | H42 | 1.101698 |
| C45 | C46 | 1.514651 |
| C45 | C50 | 1.521086 |
| C45 | H49 | 1.104294 |
| C46 | H48 | 1.101275 |
| C46 | C50 | 1.503092 |
| C46 | H47 | 1.102671 |
| C50 | H51 | 1.103595 |
| C50 | H52 | 1.101293 |
Solvation input
| CPCM Dielectric | -0.01459887Eh |
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 | -1530.92317571 | Eh |
| Nuclear Repulsion | 2973.43237691 | Eh |
| Electronic Energy | -4504.35555262 | Eh |
| One Electron Energy | -8067.54302700 | Eh |
| Two Electron Energy | 3563.18747438 | Eh |
| Potential Energy | -2977.74811309 | Eh |
| Kinetic Energy | 1446.82493737 | Eh |
| Virial Ratio | 2.05812606 | |
| MP2 Energy | -1533.19688582 | Eh |
| Dispersion correction | -0.047672679 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.20880 | 20.16590 | -0.04289 |
| y | -27.60492 | 25.84374 | -1.76118 |
| z | -108.26131 | 105.85734 | -2.40397 |
| μ [Debye] | 7.57552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1530.92317571 | Eh |
| CPCM Dielectric | -0.01459887 | Eh |
| Nuclear Repulsion | 2973.43237691 | Eh |
| MP2 Energy | -1533.19688582 | Eh |
| Dispersion correction | -0.047672679 | Eh |
Report data
This HTML file
