GENERAL INFO
| Title: | /3v-tbudavephos/3v-tbudavephos-02-ts-rxt-c1/3v-tbudavephos-02-ts-rxt-c1-orcasp 3v-tbudavephos-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3706 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H43BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.019004 |
| Pd1 | O2 | 2.113728 |
| Pd1 | P28 | 2.252343 |
| O2 | B5 | 1.577768 |
| O2 | H4 | 0.981007 |
| O3 | H27 | 0.971782 |
| O3 | B5 | 1.439594 |
| B5 | C9 | 1.641019 |
| B5 | O6 | 1.460513 |
| O6 | H26 | 0.974110 |
| O7 | H8 | 0.980011 |
| C9 | C11 | 1.435516 |
| C9 | C10 | 1.403800 |
| C10 | H21 | 1.102960 |
| C10 | C14 | 1.428676 |
| C11 | H19 | 1.100896 |
| C11 | C12 | 1.383150 |
| C12 | H20 | 1.102253 |
| C12 | C13 | 1.429626 |
| C13 | C14 | 1.442391 |
| C13 | C18 | 1.424377 |
| C14 | C15 | 1.425430 |
| C15 | H24 | 1.101454 |
| C15 | C16 | 1.387946 |
| C16 | H25 | 1.100689 |
| C16 | C17 | 1.421003 |
| C17 | H22 | 1.100827 |
| C17 | C18 | 1.388923 |
| C18 | H23 | 1.101646 |
| P28 | C55 | 1.860565 |
| P28 | C42 | 1.917912 |
| P28 | C29 | 1.930566 |
| C29 | C38 | 1.539364 |
| C29 | C34 | 1.541364 |
| C29 | C30 | 1.538013 |
| C30 | H31 | 1.105959 |
| C30 | H33 | 1.106551 |
| C30 | H32 | 1.110740 |
| C34 | H36 | 1.110625 |
| C34 | H37 | 1.106515 |
| C34 | H35 | 1.105087 |
| C38 | H41 | 1.106270 |
| C38 | H39 | 1.110709 |
| C38 | H40 | 1.107169 |
| C42 | C47 | 1.542109 |
| C42 | C51 | 1.537307 |
| C42 | C43 | 1.536020 |
| C43 | H46 | 1.105666 |
| C43 | H44 | 1.106449 |
| C43 | H45 | 1.110992 |
| C47 | H48 | 1.109139 |
| C47 | H50 | 1.110976 |
| C47 | H49 | 1.110795 |
| C51 | H53 | 1.106436 |
| C51 | H54 | 1.104909 |
| C51 | H52 | 1.109828 |
| C55 | C82 | 1.418028 |
| C55 | C56 | 1.426864 |
| C56 | C76 | 1.417898 |
| C56 | C57 | 1.494288 |
| C57 | C66 | 1.437792 |
| C57 | C58 | 1.405782 |
| C58 | H65 | 1.097189 |
| C58 | C59 | 1.405849 |
| C59 | H60 | 1.097172 |
| C59 | C61 | 1.399893 |
| C61 | H62 | 1.101103 |
| C61 | C63 | 1.402202 |
| C63 | H64 | 1.098154 |
| C63 | C66 | 1.418793 |
| C66 | N67 | 1.397454 |
| N67 | C68 | 1.455062 |
| N67 | C72 | 1.446015 |
| C68 | H71 | 1.101609 |
| C68 | H69 | 1.114818 |
| C68 | H70 | 1.112645 |
| C72 | H73 | 1.119364 |
| C72 | H75 | 1.107636 |
| C72 | H74 | 1.109668 |
| C76 | H77 | 1.099406 |
| C76 | C78 | 1.395865 |
| C78 | H79 | 1.100575 |
| C78 | C80 | 1.402508 |
| C80 | C82 | 1.397518 |
| C80 | H81 | 1.100249 |
| C82 | H83 | 1.095913 |
Solvation input
| CPCM Dielectric | -0.01793193Eh |
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 | -2089.54622172 | Eh |
| Nuclear Repulsion | 5768.87902109 | Eh |
| Electronic Energy | -7858.42524282 | Eh |
| One Electron Energy | -14400.49062852 | Eh |
| Two Electron Energy | 6542.06538571 | Eh |
| Potential Energy | -4092.61546519 | Eh |
| Kinetic Energy | 2003.06924346 | Eh |
| Virial Ratio | 2.04317224 | |
| MP2 Energy | -2092.90034348 | Eh |
| Dispersion correction | -0.084681545 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.91748 | -41.10884 | 1.80864 |
| y | 45.65165 | -43.30067 | 2.35098 |
| z | -48.87148 | 47.35667 | -1.51481 |
| μ [Debye] | 8.46572 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2089.54622172 | Eh |
| CPCM Dielectric | -0.01793193 | Eh |
| Nuclear Repulsion | 5768.87902109 | Eh |
| MP2 Energy | -2092.90034348 | Eh |
| Dispersion correction | -0.084681545 | Eh |
Report data
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