GENERAL INFO
| Title: | /9h-pme3/9h-pme3-39-t2-lig 9h-pme3-39-t2-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/256 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H29BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.979589 |
| Pd1 | O4 | 2.165346 |
| Pd1 | P28 | 2.360265 |
| Pd1 | C9 | 2.025649 |
| O2 | H3 | 0.977577 |
| O4 | H6 | 1.029551 |
| O4 | B7 | 1.387285 |
| O5 | B7 | 1.373095 |
| O5 | H26 | 0.989220 |
| B7 | O8 | 1.371041 |
| O8 | H27 | 0.973452 |
| C9 | C10 | 1.396070 |
| C9 | C11 | 1.432627 |
| C10 | H21 | 1.103668 |
| C10 | C14 | 1.429456 |
| C11 | C12 | 1.387825 |
| C11 | H19 | 1.101910 |
| C12 | C13 | 1.426552 |
| C12 | H20 | 1.102475 |
| C13 | C14 | 1.443689 |
| C13 | C18 | 1.425608 |
| C14 | C15 | 1.426825 |
| C15 | C16 | 1.387395 |
| C15 | H24 | 1.101753 |
| C16 | H25 | 1.100938 |
| C16 | C17 | 1.421821 |
| C17 | H22 | 1.100717 |
| C17 | C18 | 1.387590 |
| C18 | H23 | 1.101775 |
| P28 | C30 | 1.844206 |
| P28 | C29 | 1.837877 |
| P28 | C31 | 1.840487 |
| C29 | H44 | 1.107811 |
| C29 | H42 | 1.108961 |
| C29 | H43 | 1.108264 |
| C30 | H39 | 1.108951 |
| C30 | H40 | 1.108177 |
| C30 | H41 | 1.107635 |
| C31 | H38 | 1.107948 |
| C31 | H37 | 1.107556 |
| C31 | H36 | 1.109307 |
| P32 | C34 | 1.848563 |
| P32 | C35 | 1.845083 |
| P32 | C33 | 1.853073 |
| C33 | H48 | 1.108132 |
| C33 | H50 | 1.108160 |
| C33 | H49 | 1.109999 |
| C34 | H52 | 1.109722 |
| C34 | H53 | 1.107674 |
| C34 | H51 | 1.108239 |
| C35 | H45 | 1.107746 |
| C35 | H47 | 1.109600 |
| C35 | H46 | 1.106924 |
Solvation input
| CPCM Dielectric | -0.01489946Eh |
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 | -1759.93047225 | Eh |
| Nuclear Repulsion | 2776.57787689 | Eh |
| Electronic Energy | -4536.50834914 | Eh |
| One Electron Energy | -7996.92188169 | Eh |
| Two Electron Energy | 3460.41353254 | Eh |
| Potential Energy | -3435.81754825 | Eh |
| Kinetic Energy | 1675.88707600 | Eh |
| Virial Ratio | 2.05014860 | |
| MP2 Energy | -1762.08886539 | Eh |
| Dispersion correction | -0.044269314 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.40266 | -60.27317 | -1.87051 |
| y | 48.81057 | -48.04193 | 0.76864 |
| z | -55.52433 | 53.98943 | -1.53490 |
| μ [Debye] | 6.45314 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1759.93047225 | Eh |
| CPCM Dielectric | -0.01489946 | Eh |
| Nuclear Repulsion | 2776.57787689 | Eh |
| MP2 Energy | -1762.08886539 | Eh |
| Dispersion correction | -0.044269314 | Eh |
Report data
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