GENERAL INFO
| Title: | /3u-tbumephos/3u-tbumephos-18-t3-boh3/3u-tbumephos-18-t3-boh3-orcasp 3u-tbumephos-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3728 |
| 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 | 2.037769 |
| Pd1 | C12 | 2.010261 |
| Pd1 | O4 | 2.181140 |
| Pd1 | P31 | 2.475196 |
| O2 | H3 | 0.977937 |
| O4 | H5 | 0.988023 |
| O4 | H6 | 0.993877 |
| O7 | B9 | 1.379191 |
| O7 | H8 | 0.972893 |
| B9 | O10 | 1.383346 |
| B9 | O11 | 1.379379 |
| O10 | H29 | 0.989508 |
| O11 | H30 | 1.004198 |
| C12 | C13 | 1.398186 |
| C12 | C14 | 1.430781 |
| C13 | C17 | 1.431295 |
| C13 | H24 | 1.105314 |
| C14 | H22 | 1.100242 |
| C14 | C15 | 1.387834 |
| C15 | C16 | 1.426289 |
| C15 | H23 | 1.102236 |
| C16 | C17 | 1.441895 |
| C16 | C21 | 1.425385 |
| C17 | C18 | 1.425641 |
| C18 | H27 | 1.101737 |
| C18 | C19 | 1.387666 |
| C19 | H28 | 1.100778 |
| C19 | C20 | 1.421236 |
| C20 | C21 | 1.387563 |
| C20 | H25 | 1.100553 |
| C21 | H26 | 1.101461 |
| P31 | C32 | 1.934952 |
| P31 | C45 | 1.922148 |
| P31 | C58 | 1.866690 |
| C32 | C41 | 1.536755 |
| C32 | C33 | 1.540764 |
| C32 | C37 | 1.543930 |
| C33 | H34 | 1.111081 |
| C33 | H36 | 1.107492 |
| C33 | H35 | 1.107288 |
| C37 | H40 | 1.111102 |
| C37 | H39 | 1.109615 |
| C37 | H38 | 1.106622 |
| C41 | H42 | 1.106231 |
| C41 | H44 | 1.111326 |
| C41 | H43 | 1.106446 |
| C45 | C50 | 1.536770 |
| C45 | C46 | 1.539671 |
| C45 | C54 | 1.540330 |
| C46 | H47 | 1.109794 |
| C46 | H48 | 1.102511 |
| C46 | H49 | 1.109151 |
| C50 | H52 | 1.106447 |
| C50 | H53 | 1.110998 |
| C50 | H51 | 1.105026 |
| C54 | H57 | 1.110682 |
| C54 | H56 | 1.108196 |
| C54 | H55 | 1.107693 |
| C58 | C67 | 1.424615 |
| C58 | C59 | 1.416381 |
| C59 | H66 | 1.095712 |
| C59 | C60 | 1.399202 |
| C60 | H61 | 1.100412 |
| C60 | C62 | 1.401714 |
| C62 | H63 | 1.100460 |
| C62 | C64 | 1.397404 |
| C64 | C67 | 1.415537 |
| C64 | H65 | 1.100624 |
| C67 | C68 | 1.495092 |
| C68 | C69 | 1.427696 |
| C68 | C80 | 1.409086 |
| C69 | C70 | 1.513276 |
| C69 | C74 | 1.414613 |
| C70 | H71 | 1.108043 |
| C70 | H72 | 1.107495 |
| C70 | H73 | 1.109598 |
| C74 | H75 | 1.102060 |
| C74 | C76 | 1.403640 |
| C76 | C77 | 1.400726 |
| C76 | H79 | 1.100104 |
| C77 | H78 | 1.099244 |
| C77 | C80 | 1.403140 |
| C80 | H81 | 1.097392 |
Solvation input
| CPCM Dielectric | -0.01761407Eh |
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 | -2071.50093241 | Eh |
| Nuclear Repulsion | 5401.11582192 | Eh |
| Electronic Energy | -7472.61675434 | Eh |
| One Electron Energy | -13642.60748033 | Eh |
| Two Electron Energy | 6169.99072600 | Eh |
| Potential Energy | -4056.62866671 | Eh |
| Kinetic Energy | 1985.12773430 | Eh |
| Virial Ratio | 2.04351015 | |
| MP2 Energy | -2074.79412711 | Eh |
| Dispersion correction | -0.078173226 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.85851 | -51.63919 | 2.21932 |
| y | 13.95690 | -12.44991 | 1.50698 |
| z | -5.66485 | 8.34329 | 2.67844 |
| μ [Debye] | 9.63554 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2071.50093241 | Eh |
| CPCM Dielectric | -0.01761407 | Eh |
| Nuclear Repulsion | 5401.11582192 | Eh |
| MP2 Energy | -2074.79412711 | Eh |
| Dispersion correction | -0.078173226 | Eh |
Report data
This HTML file
