GENERAL INFO
| Title: | /3v-tbudavephos/3v-tbudavephos-08-c3-boh3/3v-tbudavephos-08-c3-boh3-orcasp 3v-tbudavephos-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3694 |
| 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 | C17 | 1.977843 |
| Pd1 | O9 | 2.184933 |
| Pd1 | P31 | 2.303227 |
| Pd1 | O7 | 2.183351 |
| O2 | B4 | 1.443309 |
| O2 | H3 | 0.972619 |
| B4 | O5 | 1.499693 |
| B4 | O6 | 1.477257 |
| B4 | O7 | 1.519090 |
| O5 | H29 | 0.973121 |
| O6 | H30 | 0.971822 |
| O7 | H8 | 0.978748 |
| O9 | H10 | 1.012681 |
| O9 | H11 | 1.003638 |
| H12 | C14 | 1.100618 |
| H13 | C15 | 1.102099 |
| C14 | C15 | 1.387659 |
| C14 | C17 | 1.430303 |
| C15 | C18 | 1.425487 |
| H16 | C19 | 1.101692 |
| C17 | C20 | 1.390206 |
| C18 | C19 | 1.425162 |
| C18 | C21 | 1.442376 |
| C19 | C22 | 1.387678 |
| C20 | H24 | 1.100657 |
| C20 | C21 | 1.428341 |
| C21 | C25 | 1.426424 |
| C22 | H23 | 1.100649 |
| C22 | C26 | 1.421533 |
| C25 | C26 | 1.387435 |
| C25 | H27 | 1.101817 |
| C26 | H28 | 1.100899 |
| P31 | C45 | 1.936360 |
| P31 | C32 | 1.946601 |
| P31 | C58 | 1.871839 |
| C32 | C37 | 1.538409 |
| C32 | C33 | 1.540546 |
| C32 | C41 | 1.543631 |
| C33 | H36 | 1.107084 |
| C33 | H34 | 1.110939 |
| C33 | H35 | 1.107471 |
| C37 | H38 | 1.110781 |
| C37 | H40 | 1.106278 |
| C37 | H39 | 1.106155 |
| C41 | H42 | 1.107426 |
| C41 | H43 | 1.111196 |
| C41 | H44 | 1.109307 |
| C45 | C54 | 1.539635 |
| C45 | C46 | 1.538694 |
| C45 | C50 | 1.538643 |
| C46 | H48 | 1.110449 |
| C46 | H47 | 1.103609 |
| C46 | H49 | 1.108854 |
| C50 | H53 | 1.107298 |
| C50 | H51 | 1.103744 |
| C50 | H52 | 1.110422 |
| C54 | H55 | 1.105656 |
| C54 | H57 | 1.110702 |
| C54 | H56 | 1.103975 |
| C58 | C85 | 1.417735 |
| C58 | C59 | 1.427689 |
| C59 | C79 | 1.418259 |
| C59 | C60 | 1.489720 |
| C60 | C61 | 1.408691 |
| C60 | C69 | 1.439509 |
| C61 | C62 | 1.403797 |
| C61 | H68 | 1.096877 |
| C62 | H63 | 1.099198 |
| C62 | C64 | 1.399012 |
| C64 | C66 | 1.399228 |
| C64 | H65 | 1.100455 |
| C66 | H67 | 1.096541 |
| C66 | C69 | 1.419403 |
| C69 | N70 | 1.409501 |
| N70 | C71 | 1.462955 |
| N70 | C75 | 1.449800 |
| C71 | H73 | 1.115630 |
| C71 | H74 | 1.109873 |
| C71 | H72 | 1.101721 |
| C75 | H78 | 1.109134 |
| C75 | H76 | 1.107462 |
| C75 | H77 | 1.118374 |
| C79 | H80 | 1.098918 |
| C79 | C81 | 1.395027 |
| C81 | H82 | 1.100544 |
| C81 | C83 | 1.402729 |
| C83 | H84 | 1.100340 |
| C83 | C85 | 1.397805 |
| C85 | H86 | 1.095048 |
Solvation input
| CPCM Dielectric | -0.01797557Eh |
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 | -2165.86381153 | Eh |
| Nuclear Repulsion | 6073.54839052 | Eh |
| Electronic Energy | -8239.41220205 | Eh |
| One Electron Energy | -15115.15546796 | Eh |
| Two Electron Energy | 6875.74326592 | Eh |
| Potential Energy | -4245.01629281 | Eh |
| Kinetic Energy | 2079.15248128 | Eh |
| Virial Ratio | 2.04170513 | |
| MP2 Energy | -2169.34575794 | Eh |
| Dispersion correction | -0.086430642 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.37824 | 37.96980 | -1.40845 |
| y | 58.48631 | -56.47614 | 2.01017 |
| z | 34.22160 | -34.06793 | 0.15367 |
| μ [Debye] | 6.25102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2165.86381153 | Eh |
| CPCM Dielectric | -0.01797557 | Eh |
| Nuclear Repulsion | 6073.54839052 | Eh |
| MP2 Energy | -2169.34575794 | Eh |
| Dispersion correction | -0.086430642 | Eh |
Report data
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