GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-02-ts-rxt-c1/9f-pcpr3-02-ts-rxt-c1-orcasp 9f-pcpr3-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2928 |
| 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 | P28 | 2.232023 |
| Pd1 | O2 | 2.121169 |
| Pd1 | O7 | 2.020048 |
| O2 | H4 | 0.977253 |
| O2 | B5 | 1.582245 |
| O3 | B5 | 1.432173 |
| O3 | H27 | 0.971732 |
| B5 | C9 | 1.640308 |
| B5 | O6 | 1.470834 |
| O6 | H26 | 0.975669 |
| O7 | H8 | 0.979809 |
| C9 | C10 | 1.404989 |
| C9 | C11 | 1.435880 |
| C10 | C14 | 1.428554 |
| C10 | H21 | 1.102354 |
| C11 | H19 | 1.100591 |
| C11 | C12 | 1.383448 |
| C12 | H20 | 1.102019 |
| C12 | C13 | 1.429296 |
| C13 | C14 | 1.442285 |
| C13 | C18 | 1.424300 |
| C14 | C15 | 1.425590 |
| C15 | C16 | 1.387947 |
| C15 | H24 | 1.101569 |
| C16 | H25 | 1.100613 |
| C16 | C17 | 1.420901 |
| C17 | C18 | 1.388750 |
| C17 | H22 | 1.100747 |
| C18 | H23 | 1.101533 |
| P28 | C45 | 1.819809 |
| P28 | C37 | 1.819759 |
| P28 | C29 | 1.819418 |
| C29 | C31 | 1.512009 |
| C29 | H30 | 1.102523 |
| C29 | C34 | 1.515086 |
| C31 | H32 | 1.100637 |
| C31 | H33 | 1.101628 |
| C31 | C34 | 1.507724 |
| C34 | H35 | 1.101217 |
| C34 | H36 | 1.102315 |
| C37 | H44 | 1.103970 |
| C37 | C38 | 1.515801 |
| C37 | C41 | 1.516843 |
| C38 | H39 | 1.102701 |
| C38 | C41 | 1.503422 |
| C38 | H40 | 1.100952 |
| C41 | H43 | 1.100857 |
| C41 | H42 | 1.101448 |
| C45 | H49 | 1.104443 |
| C45 | C50 | 1.514568 |
| C45 | C46 | 1.520330 |
| C46 | H48 | 1.101314 |
| C46 | C50 | 1.502624 |
| C46 | H47 | 1.104893 |
| C50 | H52 | 1.100914 |
| C50 | H51 | 1.100298 |
Solvation input
| CPCM Dielectric | -0.01457942Eh |
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 | -1530.91894451 | Eh |
| Nuclear Repulsion | 2956.45520436 | Eh |
| Electronic Energy | -4487.37414887 | Eh |
| One Electron Energy | -8033.84077329 | Eh |
| Two Electron Energy | 3546.46662442 | Eh |
| Potential Energy | -2977.80291826 | Eh |
| Kinetic Energy | 1446.88397375 | Eh |
| Virial Ratio | 2.05807997 | |
| MP2 Energy | -1533.18725106 | Eh |
| Dispersion correction | -0.047507321 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.74541 | -18.53432 | 1.21109 |
| y | -31.96916 | 33.18773 | 1.21857 |
| z | -90.63474 | 88.68561 | -1.94913 |
| μ [Debye] | 6.60417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1530.91894451 | Eh |
| CPCM Dielectric | -0.01457942 | Eh |
| Nuclear Repulsion | 2956.45520436 | Eh |
| MP2 Energy | -1533.18725106 | Eh |
| Dispersion correction | -0.047507321 | Eh |
Report data
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