GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-25-ts-t5-t6/3l-phdavephos-25-ts-t5-t6-orcasp 3l-phdavephos-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4320 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H37BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.160162 |
| Pd1 | O27 | 1.996189 |
| Pd1 | O2 | 2.087585 |
| Pd1 | P31 | 2.307921 |
| O2 | H3 | 0.975449 |
| O2 | B4 | 1.529628 |
| B4 | O5 | 1.437539 |
| B4 | O6 | 1.422680 |
| B4 | O7 | 1.561668 |
| O5 | H30 | 0.973116 |
| O6 | H29 | 0.972329 |
| O7 | H9 | 0.977757 |
| O7 | H8 | 1.265237 |
| H8 | C10 | 1.402266 |
| C10 | C11 | 1.402410 |
| C10 | C12 | 1.434987 |
| C11 | H22 | 1.103742 |
| C11 | C15 | 1.424760 |
| C12 | H20 | 1.100526 |
| C12 | C13 | 1.384978 |
| C13 | H21 | 1.102029 |
| C13 | C14 | 1.426751 |
| C14 | C19 | 1.425195 |
| C14 | C15 | 1.445334 |
| C15 | C16 | 1.427473 |
| C16 | H25 | 1.101467 |
| C16 | C17 | 1.386563 |
| C17 | H26 | 1.100556 |
| C17 | C18 | 1.422095 |
| C18 | H23 | 1.100688 |
| C18 | C19 | 1.387760 |
| C19 | H24 | 1.101565 |
| O27 | H28 | 0.977176 |
| P31 | C54 | 1.844836 |
| P31 | C32 | 1.847354 |
| P31 | C43 | 1.841807 |
| C32 | C33 | 1.412909 |
| C32 | C41 | 1.411058 |
| C33 | H34 | 1.104154 |
| C33 | C35 | 1.401884 |
| C35 | H36 | 1.101009 |
| C35 | C37 | 1.404897 |
| C37 | C39 | 1.402960 |
| C37 | H38 | 1.100911 |
| C39 | H40 | 1.100742 |
| C39 | C41 | 1.403811 |
| C41 | H42 | 1.099304 |
| C43 | C44 | 1.410899 |
| C43 | C52 | 1.411169 |
| C44 | H45 | 1.105758 |
| C44 | C46 | 1.404520 |
| C46 | H47 | 1.100725 |
| C46 | C48 | 1.403668 |
| C48 | H49 | 1.100727 |
| C48 | C50 | 1.404786 |
| C50 | C52 | 1.402789 |
| C50 | H51 | 1.100711 |
| C52 | H53 | 1.100871 |
| C54 | C63 | 1.426671 |
| C54 | C55 | 1.411721 |
| C55 | C56 | 1.399862 |
| C55 | H62 | 1.099879 |
| C56 | H57 | 1.100308 |
| C56 | C58 | 1.403453 |
| C58 | H59 | 1.100778 |
| C58 | C60 | 1.398669 |
| C60 | H61 | 1.099805 |
| C60 | C63 | 1.414290 |
| C63 | C64 | 1.493648 |
| C64 | C73 | 1.437956 |
| C64 | C65 | 1.411415 |
| C65 | C67 | 1.400414 |
| C65 | H66 | 1.096682 |
| C67 | H68 | 1.099755 |
| C67 | C69 | 1.402041 |
| C69 | H70 | 1.100994 |
| C69 | C71 | 1.397536 |
| C71 | C73 | 1.421997 |
| C71 | H72 | 1.097534 |
| C73 | N74 | 1.392626 |
| N74 | C75 | 1.455316 |
| N74 | C79 | 1.447305 |
| C75 | H77 | 1.105997 |
| C75 | H78 | 1.115083 |
| C75 | H76 | 1.112915 |
| C79 | H80 | 1.118166 |
| C79 | H82 | 1.107663 |
| C79 | H81 | 1.109197 |
Solvation input
| CPCM Dielectric | -0.01907476Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2313.07432238 | Eh |
| Nuclear Repulsion | 6467.13240649 | Eh |
| Electronic Energy | -8780.20672887 | Eh |
| One Electron Energy | -16099.55503075 | Eh |
| Two Electron Energy | 7319.34830188 | Eh |
| Potential Energy | -4538.72272889 | Eh |
| Kinetic Energy | 2225.64840650 | Eh |
| Virial Ratio | 2.03928110 | |
| MP2 Energy | -2316.74036371 | Eh |
| Dispersion correction | -0.084800380 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.37343 | 11.38709 | 0.01367 |
| y | -65.86140 | 64.48300 | -1.37841 |
| z | -25.28295 | 25.31196 | 0.02901 |
| μ [Debye] | 3.50458 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2313.07432238 | Eh |
| CPCM Dielectric | -0.01907476 | Eh |
| Nuclear Repulsion | 6467.13240649 | Eh |
| MP2 Energy | -2316.74036371 | Eh |
| Dispersion correction | -0.084800380 | Eh |
Report data
This HTML file
