GENERAL INFO
| Title: | /9g-pet3/9g-pet3-14-ts-t1-t2 9g-pet3-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/332 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.094983 |
| Pd1 | P28 | 2.270031 |
| Pd1 | C9 | 2.173973 |
| Pd1 | O2 | 1.987593 |
| O2 | H3 | 0.977834 |
| O4 | H6 | 0.977558 |
| O4 | B7 | 1.515185 |
| O5 | B7 | 1.413145 |
| O5 | H27 | 0.973299 |
| B7 | O8 | 1.413045 |
| B7 | C9 | 1.917545 |
| O8 | H26 | 0.972381 |
| C9 | C11 | 1.440557 |
| C9 | C10 | 1.401322 |
| C10 | H21 | 1.102109 |
| C10 | C14 | 1.424559 |
| C11 | C12 | 1.383542 |
| C11 | H19 | 1.102113 |
| C12 | C13 | 1.428846 |
| C12 | H20 | 1.101940 |
| C13 | C18 | 1.423937 |
| C13 | C14 | 1.444196 |
| C14 | C15 | 1.426909 |
| C15 | H24 | 1.101406 |
| C15 | C16 | 1.387032 |
| C16 | C17 | 1.421410 |
| C16 | H25 | 1.100590 |
| C17 | H22 | 1.100757 |
| C17 | C18 | 1.388623 |
| C18 | H23 | 1.101421 |
| P28 | C34 | 1.845505 |
| P28 | C39 | 1.845910 |
| P28 | C29 | 1.851030 |
| C29 | C30 | 1.530891 |
| C29 | H46 | 1.110408 |
| C29 | H47 | 1.112112 |
| C30 | H32 | 1.108179 |
| C30 | H33 | 1.108560 |
| C30 | H31 | 1.108986 |
| C34 | H49 | 1.110314 |
| C34 | H48 | 1.110915 |
| C34 | C35 | 1.528327 |
| C35 | H38 | 1.108954 |
| C35 | H37 | 1.108259 |
| C35 | H36 | 1.109502 |
| C39 | C40 | 1.529857 |
| C39 | H44 | 1.110844 |
| C39 | H45 | 1.110138 |
| C40 | H41 | 1.109463 |
| C40 | H42 | 1.109301 |
| C40 | H43 | 1.108496 |
Solvation input
| CPCM Dielectric | -0.01558312Eh |
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 | -1417.03817562 | Eh |
| Nuclear Repulsion | 2431.20830843 | Eh |
| Electronic Energy | -3848.24648405 | Eh |
| One Electron Energy | -6831.70204220 | Eh |
| Two Electron Energy | 2983.45555815 | Eh |
| Potential Energy | -2750.42012989 | Eh |
| Kinetic Energy | 1333.38195427 | Eh |
| Virial Ratio | 2.06273988 | |
| MP2 Energy | -1419.11009174 | Eh |
| Dispersion correction | -0.040706629 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.69271 | 24.77424 | 2.08153 |
| y | -11.48478 | 11.24037 | -0.24442 |
| z | 22.47628 | -21.42980 | 1.04648 |
| μ [Debye] | 5.95434 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1417.03817562 | Eh |
| CPCM Dielectric | -0.01558312 | Eh |
| Nuclear Repulsion | 2431.20830843 | Eh |
| MP2 Energy | -1419.11009174 | Eh |
| Dispersion correction | -0.040706629 | Eh |
Report data
This HTML file
