GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-41-p1-boh3 9f-pcpr3-41-p1-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/371 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H41BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.075082 |
| Pd1 | P28 | 2.427189 |
| Pd1 | P53 | 2.283003 |
| Pd1 | C9 | 2.033849 |
| O2 | H3 | 0.978579 |
| O4 | B7 | 1.381679 |
| O4 | H6 | 0.973112 |
| O5 | B7 | 1.397718 |
| O5 | H26 | 0.991895 |
| B7 | O8 | 1.362281 |
| O8 | H27 | 1.014777 |
| C9 | C10 | 1.390143 |
| C9 | C11 | 1.430096 |
| C10 | C14 | 1.426675 |
| C10 | H21 | 1.100558 |
| C11 | H19 | 1.102615 |
| C11 | C12 | 1.390145 |
| C12 | C13 | 1.424781 |
| C12 | H20 | 1.102106 |
| C13 | C18 | 1.425908 |
| C13 | C14 | 1.442898 |
| C14 | C15 | 1.427040 |
| C15 | C16 | 1.387116 |
| C15 | H24 | 1.101570 |
| C16 | H25 | 1.100818 |
| C16 | C17 | 1.422222 |
| C17 | C18 | 1.387235 |
| C17 | H22 | 1.100679 |
| C18 | H23 | 1.101675 |
| P28 | C37 | 1.827207 |
| P28 | C29 | 1.833133 |
| P28 | C45 | 1.842133 |
| C29 | C30 | 1.520641 |
| C29 | H36 | 1.103380 |
| C29 | C33 | 1.516520 |
| C30 | H32 | 1.103948 |
| C30 | C33 | 1.501954 |
| C30 | H31 | 1.101479 |
| C33 | H35 | 1.104946 |
| C33 | H34 | 1.101009 |
| C37 | H38 | 1.104584 |
| C37 | C42 | 1.520415 |
| C37 | C39 | 1.513320 |
| C39 | C42 | 1.503310 |
| C39 | H41 | 1.098992 |
| C39 | H40 | 1.101044 |
| C42 | H44 | 1.101800 |
| C42 | H43 | 1.101165 |
| C45 | H46 | 1.101043 |
| C45 | C50 | 1.511662 |
| C45 | C47 | 1.514677 |
| C47 | C50 | 1.508785 |
| C47 | H49 | 1.101200 |
| C47 | H48 | 1.101266 |
| C50 | H52 | 1.101760 |
| C50 | H51 | 1.101316 |
| P53 | C54 | 1.831687 |
| P53 | C70 | 1.837787 |
| P53 | C62 | 1.829273 |
| C54 | H61 | 1.104206 |
| C54 | C55 | 1.510225 |
| C54 | C58 | 1.517895 |
| C55 | C58 | 1.505312 |
| C55 | H56 | 1.100201 |
| C55 | H57 | 1.100116 |
| C58 | H59 | 1.101553 |
| C58 | H60 | 1.101502 |
| C62 | C67 | 1.517648 |
| C62 | H63 | 1.103514 |
| C62 | C64 | 1.516700 |
| C64 | H66 | 1.100619 |
| C64 | H65 | 1.100837 |
| C64 | C67 | 1.501334 |
| C67 | H69 | 1.101429 |
| C67 | H68 | 1.100772 |
| C70 | C75 | 1.514742 |
| C70 | C72 | 1.516163 |
| C70 | H71 | 1.101385 |
| C72 | H74 | 1.101524 |
| C72 | C75 | 1.506217 |
| C72 | H73 | 1.099488 |
| C75 | H76 | 1.103189 |
| C75 | H77 | 1.102026 |
Solvation input
| CPCM Dielectric | -0.01948688Eh |
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 | -2222.79110053 | Eh |
| Nuclear Repulsion | 5152.57439886 | Eh |
| Electronic Energy | -7375.36549938 | Eh |
| One Electron Energy | -13361.42598357 | Eh |
| Two Electron Energy | 5986.06048419 | Eh |
| Potential Energy | -4359.41260117 | Eh |
| Kinetic Energy | 2136.62150064 | Eh |
| Virial Ratio | 2.04032984 | |
| MP2 Energy | -2225.85091956 | Eh |
| Dispersion correction | -0.073351075 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.87266 | -18.53281 | -2.66015 |
| y | 37.64563 | -35.44547 | 2.20016 |
| z | -4.68568 | 2.41872 | -2.26696 |
| μ [Debye] | 10.49743 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2222.79110053 | Eh |
| CPCM Dielectric | -0.01948688 | Eh |
| Nuclear Repulsion | 5152.57439886 | Eh |
| MP2 Energy | -2225.85091956 | Eh |
| Dispersion correction | -0.073351075 | Eh |
Report data
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