GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-18-t3-boh3 3m-tbudavephos-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/910 |
| 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 | O2 | 1.996409 |
| Pd1 | C12 | 2.028593 |
| Pd1 | O4 | 2.210526 |
| Pd1 | P31 | 2.474231 |
| O2 | H3 | 0.977881 |
| O4 | H5 | 0.979993 |
| O4 | H6 | 1.001060 |
| O7 | B9 | 1.351262 |
| O7 | H8 | 1.003515 |
| B9 | O11 | 1.374839 |
| B9 | O10 | 1.407937 |
| O10 | H29 | 0.974677 |
| O11 | H30 | 0.973770 |
| C12 | C13 | 1.395868 |
| C12 | C14 | 1.433126 |
| C13 | C17 | 1.426222 |
| C13 | H24 | 1.100827 |
| C14 | C15 | 1.389681 |
| C14 | H22 | 1.101299 |
| C15 | H23 | 1.102437 |
| C15 | C16 | 1.424178 |
| C16 | C21 | 1.425752 |
| C16 | C17 | 1.441939 |
| C17 | C18 | 1.426856 |
| C18 | C19 | 1.387237 |
| C18 | H27 | 1.102111 |
| C19 | H28 | 1.100905 |
| C19 | C20 | 1.422189 |
| C20 | H25 | 1.100697 |
| C20 | C21 | 1.387489 |
| C21 | H26 | 1.101762 |
| P31 | C45 | 1.945999 |
| P31 | C32 | 1.934424 |
| P31 | C58 | 1.863495 |
| C32 | C37 | 1.538278 |
| C32 | C41 | 1.539341 |
| C32 | C33 | 1.539834 |
| C33 | H35 | 1.107278 |
| C33 | H36 | 1.111251 |
| C33 | H34 | 1.107940 |
| C37 | H38 | 1.106745 |
| C37 | H40 | 1.111498 |
| C37 | H39 | 1.102331 |
| C41 | H44 | 1.111382 |
| C41 | H42 | 1.104293 |
| C41 | H43 | 1.108646 |
| C45 | C50 | 1.537424 |
| C45 | C54 | 1.543442 |
| C45 | C46 | 1.541083 |
| C46 | H48 | 1.111378 |
| C46 | H49 | 1.106557 |
| C46 | H47 | 1.106677 |
| C50 | H53 | 1.106690 |
| C50 | H52 | 1.106729 |
| C50 | H51 | 1.111145 |
| C54 | H57 | 1.105914 |
| C54 | H55 | 1.106822 |
| C54 | H56 | 1.111278 |
| C58 | C59 | 1.427605 |
| C58 | C85 | 1.416944 |
| C59 | C79 | 1.417396 |
| C59 | C60 | 1.497857 |
| C60 | C61 | 1.409372 |
| C60 | C69 | 1.437062 |
| C61 | H68 | 1.095598 |
| C61 | C62 | 1.402510 |
| C62 | H63 | 1.100505 |
| C62 | C64 | 1.402168 |
| C64 | C66 | 1.396740 |
| C64 | H65 | 1.100704 |
| C66 | C69 | 1.421239 |
| C66 | H67 | 1.097608 |
| C69 | N70 | 1.391634 |
| N70 | C75 | 1.446441 |
| N70 | C71 | 1.457034 |
| C71 | H72 | 1.104928 |
| C71 | H74 | 1.112990 |
| C71 | H73 | 1.111004 |
| C75 | H78 | 1.119094 |
| C75 | H76 | 1.108665 |
| C75 | H77 | 1.108035 |
| C79 | C81 | 1.396593 |
| C79 | H80 | 1.100039 |
| C81 | C83 | 1.402852 |
| C81 | H82 | 1.100760 |
| C83 | C85 | 1.398322 |
| C83 | H84 | 1.100431 |
| C85 | H86 | 1.096588 |
Solvation input
| CPCM Dielectric | -0.01798912Eh |
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 | -2165.83911545 | Eh |
| Nuclear Repulsion | 5989.03019295 | Eh |
| Electronic Energy | -8154.86930841 | Eh |
| One Electron Energy | -14946.65820393 | Eh |
| Two Electron Energy | 6791.78889553 | Eh |
| Potential Energy | -4244.86688089 | Eh |
| Kinetic Energy | 2079.02776543 | Eh |
| Virial Ratio | 2.04175574 | |
| MP2 Energy | -2169.31675523 | Eh |
| Dispersion correction | -0.084132278 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.23676 | -34.98590 | 1.25086 |
| y | 49.23594 | -49.90086 | -0.66492 |
| z | -3.49553 | 4.59594 | 1.10041 |
| μ [Debye] | 4.55944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2165.83911545 | Eh |
| CPCM Dielectric | -0.01798912 | Eh |
| Nuclear Repulsion | 5989.03019295 | Eh |
| MP2 Energy | -2169.31675523 | Eh |
| Dispersion correction | -0.084132278 | Eh |
Report data
This HTML file
