GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-04-ts-c1-c2 9d-mejohnphos-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/522 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.017482 |
| Pd1 | O4 | 2.122920 |
| Pd1 | P28 | 2.225427 |
| Pd1 | C9 | 2.178300 |
| O2 | H3 | 0.979075 |
| O4 | H6 | 0.978633 |
| O4 | B7 | 1.520186 |
| O5 | B7 | 1.429181 |
| O5 | H26 | 0.972870 |
| B7 | O8 | 1.420539 |
| B7 | C9 | 1.845237 |
| O8 | H27 | 0.971555 |
| C9 | C10 | 1.401767 |
| C9 | C11 | 1.444948 |
| C10 | C14 | 1.421079 |
| C10 | H21 | 1.101739 |
| C11 | H19 | 1.103084 |
| C11 | C12 | 1.383898 |
| C12 | C13 | 1.430437 |
| C12 | H20 | 1.102180 |
| C13 | C14 | 1.443117 |
| C13 | C18 | 1.422911 |
| C14 | C15 | 1.425417 |
| C15 | C16 | 1.387045 |
| C15 | H24 | 1.100862 |
| C16 | H25 | 1.100526 |
| C16 | C17 | 1.420542 |
| C17 | H22 | 1.100909 |
| C17 | C18 | 1.389978 |
| C18 | H23 | 1.101517 |
| P28 | C50 | 1.830977 |
| P28 | C54 | 1.838039 |
| P28 | C29 | 1.842228 |
| C29 | C48 | 1.410777 |
| C29 | C30 | 1.424635 |
| C30 | C42 | 1.411828 |
| C30 | C31 | 1.492045 |
| C31 | C32 | 1.413388 |
| C31 | C40 | 1.411548 |
| C32 | C33 | 1.402352 |
| C32 | H39 | 1.101105 |
| C33 | H34 | 1.100786 |
| C33 | C35 | 1.405181 |
| C35 | C37 | 1.402758 |
| C35 | H36 | 1.100648 |
| C37 | H38 | 1.100205 |
| C37 | C40 | 1.402197 |
| C40 | H41 | 1.098683 |
| C42 | H43 | 1.100731 |
| C42 | C44 | 1.400738 |
| C44 | H47 | 1.100411 |
| C44 | C45 | 1.400518 |
| C45 | H46 | 1.099717 |
| C45 | C48 | 1.400894 |
| C48 | H49 | 1.098042 |
| C50 | H52 | 1.107319 |
| C50 | H53 | 1.107541 |
| C50 | H51 | 1.104354 |
| C54 | H55 | 1.108189 |
| C54 | H57 | 1.107173 |
| C54 | H56 | 1.106480 |
Solvation input
| CPCM Dielectric | -0.01693690Eh |
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 | -1720.98830526 | Eh |
| Nuclear Repulsion | 3742.50265853 | Eh |
| Electronic Energy | -5463.49096379 | Eh |
| One Electron Energy | -9858.91671159 | Eh |
| Two Electron Energy | 4395.42574780 | Eh |
| Potential Energy | -3357.07183784 | Eh |
| Kinetic Energy | 1636.08353258 | Eh |
| Virial Ratio | 2.05189513 | |
| MP2 Energy | -1723.59060411 | Eh |
| Dispersion correction | -0.059140795 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 107.40786 | -105.36206 | 2.04579 |
| y | -82.50948 | 80.85089 | -1.65859 |
| z | 45.24488 | -46.19663 | -0.95175 |
| μ [Debye] | 7.11794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1720.98830526 | Eh |
| CPCM Dielectric | -0.0169369 | Eh |
| Nuclear Repulsion | 3742.50265853 | Eh |
| MP2 Energy | -1723.59060411 | Eh |
| Dispersion correction | -0.059140795 | Eh |
Report data
This HTML file
