GENERAL INFO
| Title: | /3v-tbudavephos/3v-tbudavephos-23-ts-c5-c6/3v-tbudavephos-23-ts-c5-c6-orcasp 3v-tbudavephos-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3664 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H45BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.146783 |
| Pd1 | O27 | 2.035904 |
| Pd1 | C10 | 2.171935 |
| Pd1 | P31 | 2.275371 |
| O2 | H3 | 0.995420 |
| O2 | B4 | 1.523257 |
| B4 | O6 | 1.451402 |
| B4 | O7 | 1.546312 |
| B4 | O5 | 1.435953 |
| O5 | H29 | 0.971304 |
| O6 | H30 | 0.972223 |
| O7 | H9 | 0.978251 |
| O7 | H8 | 1.324380 |
| H8 | C10 | 1.367020 |
| C10 | C12 | 1.436290 |
| C10 | C11 | 1.404832 |
| C11 | H22 | 1.102591 |
| C11 | C15 | 1.423579 |
| C12 | C13 | 1.384133 |
| C12 | H20 | 1.099059 |
| C13 | C14 | 1.426039 |
| C13 | H21 | 1.100470 |
| C14 | C19 | 1.424356 |
| C14 | C15 | 1.442998 |
| C15 | C16 | 1.427222 |
| C16 | C17 | 1.386867 |
| C16 | H25 | 1.101301 |
| C17 | H26 | 1.100556 |
| C17 | C18 | 1.422314 |
| C18 | C19 | 1.388110 |
| C18 | H23 | 1.100784 |
| C19 | H24 | 1.101478 |
| O27 | H28 | 0.983936 |
| P31 | C58 | 1.887403 |
| P31 | C45 | 1.915084 |
| P31 | C32 | 1.932922 |
| C32 | C33 | 1.540376 |
| C32 | C41 | 1.538525 |
| C32 | C37 | 1.535289 |
| C33 | H34 | 1.110777 |
| C33 | H35 | 1.106891 |
| C33 | H36 | 1.106792 |
| C37 | H38 | 1.107309 |
| C37 | H39 | 1.110865 |
| C37 | H40 | 1.106119 |
| C41 | H44 | 1.106245 |
| C41 | H42 | 1.110836 |
| C41 | H43 | 1.107273 |
| C45 | C46 | 1.534885 |
| C45 | C50 | 1.537980 |
| C45 | C54 | 1.545111 |
| C46 | H49 | 1.101307 |
| C46 | H47 | 1.110619 |
| C46 | H48 | 1.106610 |
| C50 | H53 | 1.110870 |
| C50 | H52 | 1.105203 |
| C50 | H51 | 1.108367 |
| C54 | H56 | 1.108600 |
| C54 | H55 | 1.103246 |
| C54 | H57 | 1.111055 |
| C58 | C85 | 1.420613 |
| C58 | C59 | 1.427490 |
| C59 | C79 | 1.419491 |
| C59 | C60 | 1.502755 |
| C60 | C69 | 1.432451 |
| C60 | C61 | 1.410852 |
| C61 | H68 | 1.098820 |
| C61 | C62 | 1.401063 |
| C62 | C64 | 1.400147 |
| C62 | H63 | 1.099700 |
| C64 | H65 | 1.100692 |
| C64 | C66 | 1.399785 |
| C66 | H67 | 1.097336 |
| C66 | C69 | 1.417875 |
| C69 | N70 | 1.415453 |
| N70 | C75 | 1.452805 |
| N70 | C71 | 1.458054 |
| C71 | H73 | 1.108237 |
| C71 | H72 | 1.102325 |
| C71 | H74 | 1.118379 |
| C75 | H76 | 1.108537 |
| C75 | H78 | 1.106514 |
| C75 | H77 | 1.118846 |
| C79 | H80 | 1.100965 |
| C79 | C81 | 1.397526 |
| C81 | H82 | 1.100445 |
| C81 | C83 | 1.399800 |
| C83 | H84 | 1.099852 |
| C83 | C85 | 1.396314 |
| C85 | H86 | 1.099639 |
Solvation input
| CPCM Dielectric | -0.01745982Eh |
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 | -2165.79216954 | Eh |
| Nuclear Repulsion | 6042.14401072 | Eh |
| Electronic Energy | -8207.93618027 | Eh |
| One Electron Energy | -15051.26253033 | Eh |
| Two Electron Energy | 6843.32635007 | Eh |
| Potential Energy | -4244.76361177 | Eh |
| Kinetic Energy | 2078.97144223 | Eh |
| Virial Ratio | 2.04176139 | |
| MP2 Energy | -2169.28024702 | Eh |
| Dispersion correction | -0.085444975 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -80.52829 | 79.21104 | -1.31724 |
| y | 74.86982 | -73.61779 | 1.25203 |
| z | 117.77406 | -114.78437 | 2.98970 |
| μ [Debye] | 8.89302 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2165.79216954 | Eh |
| CPCM Dielectric | -0.01745982 | Eh |
| Nuclear Repulsion | 6042.14401072 | Eh |
| MP2 Energy | -2169.28024702 | Eh |
| Dispersion correction | -0.085444975 | Eh |
Report data
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