GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn07-ts-c2-c3/3e-pcy3-6cn07-ts-c2-c3-orcasp 3e_pcy3_6cn07_ts_c2_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5812 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H45BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P30 | 2.238901 |
| Pd1 | O7 | 2.172166 |
| Pd1 | C17 | 1.967410 |
| O2 | H3 | 0.973929 |
| O2 | B4 | 1.495222 |
| B4 | O5 | 1.436619 |
| B4 | O7 | 1.547126 |
| B4 | O6 | 1.467832 |
| O5 | H28 | 0.972213 |
| O6 | H29 | 0.974396 |
| O7 | H8 | 0.974365 |
| O9 | H10 | 0.976809 |
| O9 | H11 | 1.011653 |
| H12 | C14 | 1.099436 |
| H13 | C15 | 1.101732 |
| C14 | C15 | 1.387278 |
| C14 | C17 | 1.429775 |
| C15 | C18 | 1.426526 |
| H16 | C19 | 1.100201 |
| C17 | C20 | 1.396570 |
| C18 | C21 | 1.443626 |
| C18 | C19 | 1.419438 |
| C19 | C22 | 1.398768 |
| C20 | H23 | 1.101429 |
| C20 | C21 | 1.423995 |
| C21 | C24 | 1.428376 |
| C22 | C25 | 1.433131 |
| C22 | C82 | 1.433029 |
| C24 | C25 | 1.382350 |
| C24 | H26 | 1.101155 |
| C25 | H27 | 1.099167 |
| P30 | C48 | 1.865427 |
| P30 | C31 | 1.884713 |
| P30 | C65 | 1.873924 |
| C31 | H44 | 1.115233 |
| C31 | C45 | 1.540498 |
| C31 | C32 | 1.541588 |
| C32 | H42 | 1.107877 |
| C32 | H43 | 1.111457 |
| C32 | C33 | 1.533927 |
| C33 | H35 | 1.113777 |
| C33 | H34 | 1.109767 |
| C33 | C36 | 1.532917 |
| C36 | H38 | 1.113499 |
| C36 | H37 | 1.110036 |
| C36 | C39 | 1.533289 |
| C39 | H40 | 1.113448 |
| C39 | H41 | 1.110196 |
| C39 | C45 | 1.537934 |
| C45 | H46 | 1.110895 |
| C45 | H47 | 1.108606 |
| C48 | C49 | 1.540750 |
| C48 | H64 | 1.114610 |
| C48 | C61 | 1.537951 |
| C49 | H51 | 1.110544 |
| C49 | H50 | 1.109319 |
| C49 | C52 | 1.534262 |
| C52 | H60 | 1.113832 |
| C52 | C54 | 1.534920 |
| C52 | H53 | 1.109768 |
| C54 | C57 | 1.534433 |
| C54 | H56 | 1.110021 |
| C54 | H55 | 1.113558 |
| C57 | H58 | 1.110260 |
| C57 | H59 | 1.113319 |
| C57 | C61 | 1.537370 |
| C61 | H63 | 1.109908 |
| C61 | H62 | 1.111876 |
| C65 | C79 | 1.541061 |
| C65 | H78 | 1.113135 |
| C65 | C66 | 1.541180 |
| C66 | H67 | 1.110850 |
| C66 | H68 | 1.110707 |
| C66 | C69 | 1.534234 |
| C69 | C72 | 1.532793 |
| C69 | H71 | 1.113599 |
| C69 | H70 | 1.110140 |
| C72 | C74 | 1.532664 |
| C72 | H77 | 1.109900 |
| C72 | H73 | 1.113365 |
| C74 | C79 | 1.535595 |
| C74 | H75 | 1.113867 |
| C74 | H76 | 1.109801 |
| C79 | H81 | 1.108939 |
| C79 | H80 | 1.107338 |
| C82 | N83 | 1.174886 |
Solvation input
| CPCM Dielectric | -0.01981040Eh |
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 | -2051.95320247 | Eh |
| Nuclear Repulsion | 5268.87714133 | Eh |
| Electronic Energy | -7320.83034380 | Eh |
| One Electron Energy | -13350.64291397 | Eh |
| Two Electron Energy | 6029.81257018 | Eh |
| Potential Energy | -4017.70936168 | Eh |
| Kinetic Energy | 1965.75615921 | Eh |
| Virial Ratio | 2.04384931 | |
| MP2 Energy | -2055.22471392 | Eh |
| Dispersion correction | -0.073855911 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 74.96818 | -76.52518 | -1.55700 |
| y | 101.67366 | -98.00584 | 3.66782 |
| z | 17.50942 | -17.06394 | 0.44548 |
| μ [Debye] | 10.19118 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2051.95320247 | Eh |
| CPCM Dielectric | -0.0198104 | Eh |
| Nuclear Repulsion | 5268.87714133 | Eh |
| MP2 Energy | -2055.22471392 | Eh |
| Dispersion correction | -0.073855911 | Eh |
Report data
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