GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-13-t1 3m-tbudavephos-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/919 |
| 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 | O2 | 1.984099 |
| Pd1 | O4 | 2.095198 |
| Pd1 | C10 | 2.368695 |
| Pd1 | C9 | 2.316811 |
| Pd1 | P28 | 2.346271 |
| O2 | H3 | 0.978783 |
| O4 | B7 | 1.570280 |
| O4 | H6 | 0.981107 |
| O5 | H26 | 0.973240 |
| O5 | B7 | 1.439913 |
| B7 | O8 | 1.455676 |
| B7 | C9 | 1.647398 |
| O8 | H27 | 0.972007 |
| C9 | C10 | 1.418250 |
| C9 | C11 | 1.442167 |
| C10 | C14 | 1.441998 |
| C10 | H21 | 1.102827 |
| C11 | H19 | 1.100386 |
| C11 | C12 | 1.378493 |
| C12 | H20 | 1.102114 |
| C12 | C13 | 1.436806 |
| C13 | C14 | 1.439455 |
| C13 | C18 | 1.423093 |
| C14 | C15 | 1.420468 |
| C15 | C16 | 1.390907 |
| C15 | H24 | 1.099974 |
| C16 | C17 | 1.417505 |
| C16 | H25 | 1.100593 |
| C17 | C18 | 1.390246 |
| C17 | H22 | 1.100568 |
| C18 | H23 | 1.101353 |
| P28 | C29 | 1.924845 |
| P28 | C55 | 1.863652 |
| P28 | C42 | 1.938666 |
| C29 | C38 | 1.537992 |
| C29 | C30 | 1.540862 |
| C29 | C34 | 1.541012 |
| C30 | H31 | 1.110873 |
| C30 | H32 | 1.109469 |
| C30 | H33 | 1.107504 |
| C34 | H35 | 1.108491 |
| C34 | H37 | 1.107102 |
| C34 | H36 | 1.110995 |
| C38 | H39 | 1.104541 |
| C38 | H40 | 1.110948 |
| C38 | H41 | 1.106610 |
| C42 | C43 | 1.545280 |
| C42 | C47 | 1.540017 |
| C42 | C51 | 1.538829 |
| C43 | H44 | 1.106249 |
| C43 | H45 | 1.107321 |
| C43 | H46 | 1.111272 |
| C47 | H50 | 1.107382 |
| C47 | H49 | 1.110789 |
| C47 | H48 | 1.106206 |
| C51 | H54 | 1.110732 |
| C51 | H53 | 1.106398 |
| C51 | H52 | 1.105925 |
| C55 | C82 | 1.417640 |
| C55 | C56 | 1.427049 |
| C56 | C57 | 1.491427 |
| C56 | C76 | 1.417517 |
| C57 | C58 | 1.408090 |
| C57 | C66 | 1.438288 |
| C58 | H65 | 1.095986 |
| C58 | C59 | 1.402592 |
| C59 | C61 | 1.399402 |
| C59 | H60 | 1.098917 |
| C61 | C63 | 1.401086 |
| C61 | H62 | 1.101195 |
| C63 | H64 | 1.096818 |
| C63 | C66 | 1.422270 |
| C66 | N67 | 1.403239 |
| N67 | C72 | 1.458241 |
| N67 | C68 | 1.449649 |
| C68 | H70 | 1.108847 |
| C68 | H69 | 1.107417 |
| C68 | H71 | 1.118069 |
| C72 | H73 | 1.115269 |
| C72 | H75 | 1.111047 |
| C72 | H74 | 1.099675 |
| C76 | H77 | 1.099443 |
| C76 | C78 | 1.395559 |
| C78 | C80 | 1.402937 |
| C78 | H79 | 1.100593 |
| C80 | C82 | 1.397953 |
| C80 | H81 | 1.100321 |
| C82 | H83 | 1.095698 |
Solvation input
| CPCM Dielectric | -0.01653505Eh |
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 | -2089.56559158 | Eh |
| Nuclear Repulsion | 5858.47580809 | Eh |
| Electronic Energy | -7948.04139968 | Eh |
| One Electron Energy | -14580.43852031 | Eh |
| Two Electron Energy | 6632.39712063 | Eh |
| Potential Energy | -4092.58182406 | Eh |
| Kinetic Energy | 2003.01623247 | Eh |
| Virial Ratio | 2.04320951 | |
| MP2 Energy | -2092.92458918 | Eh |
| Dispersion correction | -0.084615545 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -65.19651 | 63.58882 | -1.60769 |
| y | 15.50297 | -15.19881 | 0.30416 |
| z | -13.02323 | 13.00515 | -0.01808 |
| μ [Debye] | 4.15918 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2089.56559158 | Eh |
| CPCM Dielectric | -0.01653505 | Eh |
| Nuclear Repulsion | 5858.47580809 | Eh |
| MP2 Energy | -2092.92458918 | Eh |
| Dispersion correction | -0.084615545 | Eh |
Report data
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