GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-10-ts-c3-c4 3m-tbudavephos-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/924 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H42NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H6 | 1.944573 |
| Pd1 | C7 | 2.249977 |
| Pd1 | O4 | 2.110306 |
| Pd1 | O2 | 2.020008 |
| Pd1 | P24 | 2.286052 |
| O2 | H3 | 0.979949 |
| O4 | H5 | 0.983790 |
| H6 | C7 | 1.305702 |
| C7 | C8 | 1.401047 |
| C7 | C9 | 1.432126 |
| C8 | H19 | 1.102642 |
| C8 | C12 | 1.424298 |
| C9 | H17 | 1.101054 |
| C9 | C10 | 1.385308 |
| C10 | H18 | 1.101873 |
| C10 | C11 | 1.427986 |
| C11 | C16 | 1.424801 |
| C11 | C12 | 1.444583 |
| C12 | C13 | 1.426531 |
| C13 | H22 | 1.101354 |
| C13 | C14 | 1.386626 |
| C14 | C15 | 1.421860 |
| C14 | H23 | 1.100504 |
| C15 | C16 | 1.387936 |
| C15 | H20 | 1.100710 |
| C16 | H21 | 1.101346 |
| P24 | C51 | 1.862967 |
| P24 | C25 | 1.942371 |
| P24 | C38 | 1.933081 |
| C25 | C34 | 1.544607 |
| C25 | C30 | 1.537982 |
| C25 | C26 | 1.540223 |
| C26 | H29 | 1.108302 |
| C26 | H28 | 1.111209 |
| C26 | H27 | 1.107209 |
| C30 | H33 | 1.110876 |
| C30 | H31 | 1.106262 |
| C30 | H32 | 1.106888 |
| C34 | H37 | 1.108031 |
| C34 | H35 | 1.107721 |
| C34 | H36 | 1.111054 |
| C38 | C43 | 1.536663 |
| C38 | C39 | 1.539032 |
| C38 | C47 | 1.537432 |
| C39 | H41 | 1.111063 |
| C39 | H42 | 1.103195 |
| C39 | H40 | 1.106241 |
| C43 | H44 | 1.108335 |
| C43 | H45 | 1.110582 |
| C43 | H46 | 1.103646 |
| C47 | H48 | 1.106781 |
| C47 | H50 | 1.110339 |
| C47 | H49 | 1.104075 |
| C51 | C52 | 1.429036 |
| C51 | C78 | 1.416739 |
| C52 | C72 | 1.417131 |
| C52 | C53 | 1.495322 |
| C53 | C62 | 1.437742 |
| C53 | C54 | 1.407018 |
| C54 | C55 | 1.404829 |
| C54 | H61 | 1.095432 |
| C55 | H56 | 1.099764 |
| C55 | C57 | 1.401299 |
| C57 | H58 | 1.101299 |
| C57 | C59 | 1.400919 |
| C59 | C62 | 1.421096 |
| C59 | H60 | 1.098079 |
| C62 | N63 | 1.394918 |
| N63 | C68 | 1.446345 |
| N63 | C64 | 1.457346 |
| C64 | H66 | 1.104877 |
| C64 | H65 | 1.112858 |
| C64 | H67 | 1.113885 |
| C68 | H71 | 1.107918 |
| C68 | H69 | 1.119284 |
| C68 | H70 | 1.109693 |
| C72 | H73 | 1.099694 |
| C72 | C74 | 1.396465 |
| C74 | C76 | 1.402352 |
| C74 | H75 | 1.100664 |
| C76 | H77 | 1.100343 |
| C76 | C78 | 1.398402 |
| C78 | H79 | 1.096794 |
Solvation input
| CPCM Dielectric | -0.01632650Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1913.86992080 | Eh |
| Nuclear Repulsion | 5054.72441474 | Eh |
| Electronic Energy | -6968.59433554 | Eh |
| One Electron Energy | -12732.18863868 | Eh |
| Two Electron Energy | 5763.59430314 | Eh |
| Potential Energy | -3741.64875955 | Eh |
| Kinetic Energy | 1827.77883875 | Eh |
| Virial Ratio | 2.04710148 | |
| MP2 Energy | -1916.97924368 | Eh |
| Dispersion correction | -0.078533406 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.37411 | -9.02291 | -0.64879 |
| y | -69.01689 | 67.29933 | -1.71756 |
| z | 58.77089 | -57.20686 | 1.56403 |
| μ [Debye] | 6.13050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1913.8699208 | Eh |
| CPCM Dielectric | -0.0163265 | Eh |
| Nuclear Repulsion | 5054.72441474 | Eh |
| MP2 Energy | -1916.97924368 | Eh |
| Dispersion correction | -0.078533406 | Eh |
Report data
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