GENERAL INFO
| Title: | /3u-tbumephos/3u-tbumephos-24-t5/3u-tbumephos-24-t5-orcasp 3u-tbumephos-24-t5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3716 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.175524 |
| Pd1 | O27 | 2.000311 |
| Pd1 | C10 | 2.033441 |
| Pd1 | P31 | 2.454304 |
| O2 | H3 | 0.975709 |
| O2 | B4 | 1.500134 |
| B4 | O7 | 1.621487 |
| B4 | O6 | 1.420624 |
| B4 | O5 | 1.426258 |
| O5 | H30 | 0.971419 |
| O6 | H29 | 0.971894 |
| O7 | H9 | 0.997627 |
| O7 | H8 | 1.005817 |
| C10 | C12 | 1.438120 |
| C10 | C11 | 1.399783 |
| C11 | C15 | 1.429506 |
| C11 | H22 | 1.102338 |
| C12 | C13 | 1.387177 |
| C12 | H20 | 1.099755 |
| C13 | C14 | 1.425868 |
| C13 | H21 | 1.102441 |
| C14 | C19 | 1.425183 |
| C14 | C15 | 1.441738 |
| C15 | C16 | 1.425871 |
| C16 | C17 | 1.387254 |
| C16 | H25 | 1.101375 |
| C17 | H26 | 1.100765 |
| C17 | C18 | 1.421629 |
| C18 | C19 | 1.387542 |
| C18 | H23 | 1.100658 |
| C19 | H24 | 1.101535 |
| O27 | H28 | 0.977049 |
| P31 | C45 | 1.943017 |
| P31 | C32 | 1.930478 |
| P31 | C58 | 1.860285 |
| C32 | C33 | 1.537425 |
| C32 | C41 | 1.538123 |
| C32 | C37 | 1.538760 |
| C33 | H36 | 1.106825 |
| C33 | H35 | 1.111498 |
| C33 | H34 | 1.103172 |
| C37 | H39 | 1.111187 |
| C37 | H38 | 1.107003 |
| C37 | H40 | 1.105304 |
| C41 | H43 | 1.112015 |
| C41 | H42 | 1.103957 |
| C41 | H44 | 1.108065 |
| C45 | C46 | 1.545090 |
| C45 | C50 | 1.537977 |
| C45 | C54 | 1.541266 |
| C46 | H49 | 1.111233 |
| C46 | H47 | 1.106873 |
| C46 | H48 | 1.107999 |
| C50 | H53 | 1.106784 |
| C50 | H51 | 1.111116 |
| C50 | H52 | 1.106692 |
| C54 | H56 | 1.108143 |
| C54 | H55 | 1.111538 |
| C54 | H57 | 1.106550 |
| C58 | C59 | 1.416552 |
| C58 | C67 | 1.422957 |
| C59 | H66 | 1.096487 |
| C59 | C60 | 1.398630 |
| C60 | H61 | 1.100429 |
| C60 | C62 | 1.401547 |
| C62 | H63 | 1.100555 |
| C62 | C64 | 1.397788 |
| C64 | C67 | 1.416892 |
| C64 | H65 | 1.100796 |
| C67 | C68 | 1.502788 |
| C68 | C69 | 1.426340 |
| C68 | C80 | 1.406871 |
| C69 | C70 | 1.500550 |
| C69 | C74 | 1.409082 |
| C70 | H72 | 1.117165 |
| C70 | H71 | 1.107052 |
| C70 | H73 | 1.107081 |
| C74 | C76 | 1.402980 |
| C74 | H75 | 1.101207 |
| C76 | C77 | 1.405111 |
| C76 | H79 | 1.101012 |
| C77 | H78 | 1.100217 |
| C77 | C80 | 1.405657 |
| C80 | H81 | 1.096860 |
Solvation input
| CPCM Dielectric | -0.01581264Eh |
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 | -2071.46547818 | Eh |
| Nuclear Repulsion | 5499.07329971 | Eh |
| Electronic Energy | -7570.53877789 | Eh |
| One Electron Energy | -13840.00533051 | Eh |
| Two Electron Energy | 6269.46655262 | Eh |
| Potential Energy | -4056.54596454 | Eh |
| Kinetic Energy | 1985.08048636 | Eh |
| Virial Ratio | 2.04351712 | |
| MP2 Energy | -2074.76211175 | Eh |
| Dispersion correction | -0.079361448 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.05342 | -40.77267 | 1.28075 |
| y | 4.29854 | -5.08296 | -0.78441 |
| z | -21.56337 | 20.88815 | -0.67522 |
| μ [Debye] | 4.18552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2071.46547818 | Eh |
| CPCM Dielectric | -0.01581264 | Eh |
| Nuclear Repulsion | 5499.07329971 | Eh |
| MP2 Energy | -2074.76211175 | Eh |
| Dispersion correction | -0.079361448 | Eh |
Report data
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