GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee06-ec2-h2o/3h-ptbu3-6omee06-ec2-h2o-orcasp 3h_ptbu3_6omee06_ec2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5550 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H52BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O25 | 2.256100 |
| Pd1 | O2 | 2.140459 |
| Pd1 | C75 | 1.967947 |
| Pd1 | P30 | 2.297069 |
| O2 | H3 | 1.005831 |
| O2 | B4 | 1.505013 |
| B4 | O20 | 1.475244 |
| B4 | O10 | 1.432621 |
| B4 | O25 | 1.531658 |
| H5 | C6 | 1.105811 |
| C6 | C12 | 1.529333 |
| C6 | H7 | 1.109216 |
| C6 | H8 | 1.108186 |
| H9 | C11 | 1.108709 |
| O10 | C12 | 1.433338 |
| C11 | C12 | 1.538775 |
| C11 | H15 | 1.107669 |
| C11 | H13 | 1.107004 |
| C12 | C18 | 1.584507 |
| H14 | C17 | 1.108309 |
| H16 | C17 | 1.106560 |
| C17 | H22 | 1.108011 |
| C17 | C18 | 1.536524 |
| C18 | O20 | 1.442645 |
| C18 | C21 | 1.527865 |
| H19 | C21 | 1.106222 |
| C21 | H24 | 1.108725 |
| C21 | H23 | 1.108897 |
| O25 | H26 | 0.976955 |
| O27 | H28 | 1.000775 |
| O27 | H29 | 0.977861 |
| P30 | C61 | 1.943705 |
| P30 | C47 | 1.956460 |
| P30 | C38 | 1.939160 |
| H31 | C33 | 1.109047 |
| H32 | C33 | 1.102575 |
| C33 | H34 | 1.111111 |
| C33 | C38 | 1.544185 |
| H35 | C37 | 1.106079 |
| H36 | C39 | 1.111016 |
| C37 | C38 | 1.540553 |
| C37 | H42 | 1.110402 |
| C37 | H40 | 1.105747 |
| C38 | C39 | 1.539426 |
| C39 | H43 | 1.104710 |
| C39 | H41 | 1.105093 |
| H44 | C46 | 1.110887 |
| H45 | C46 | 1.108605 |
| C46 | H51 | 1.103427 |
| C46 | C47 | 1.545677 |
| C47 | C53 | 1.543226 |
| C47 | C49 | 1.539057 |
| H48 | C49 | 1.105954 |
| C49 | H50 | 1.110996 |
| C49 | H55 | 1.105401 |
| H52 | C53 | 1.110882 |
| C53 | H54 | 1.104955 |
| C53 | H56 | 1.104968 |
| H57 | C59 | 1.106438 |
| H58 | C59 | 1.110836 |
| C59 | C61 | 1.541691 |
| C59 | H60 | 1.102682 |
| C61 | C64 | 1.543940 |
| C61 | C62 | 1.541702 |
| C62 | H63 | 1.110298 |
| C62 | H68 | 1.108155 |
| C62 | H69 | 1.105128 |
| C64 | H65 | 1.110838 |
| C64 | H67 | 1.101519 |
| C64 | H66 | 1.101557 |
| H70 | C72 | 1.101560 |
| H71 | C73 | 1.101956 |
| C72 | C75 | 1.431646 |
| C72 | C73 | 1.389102 |
| C73 | C76 | 1.428364 |
| H74 | C77 | 1.100010 |
| C75 | C78 | 1.390829 |
| C76 | C77 | 1.418200 |
| C76 | C79 | 1.444432 |
| C77 | C80 | 1.395329 |
| C78 | C79 | 1.428982 |
| C78 | H81 | 1.101757 |
| C79 | C82 | 1.422883 |
| C80 | O86 | 1.364027 |
| C80 | C83 | 1.426761 |
| C82 | C83 | 1.388218 |
| C82 | H84 | 1.101266 |
| C83 | H85 | 1.098248 |
| O86 | C87 | 1.413381 |
| C87 | H89 | 1.106045 |
| C87 | H88 | 1.113772 |
| C87 | H90 | 1.113597 |
Solvation input
| CPCM Dielectric | -0.01736574Eh |
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 | -2076.46571389 | Eh |
| Nuclear Repulsion | 5507.53164912 | Eh |
| Electronic Energy | -7583.99736301 | Eh |
| One Electron Energy | -13864.82685399 | Eh |
| Two Electron Energy | 6280.82949099 | Eh |
| Potential Energy | -4066.52984829 | Eh |
| Kinetic Energy | 1990.06413441 | Eh |
| Virial Ratio | 2.04341648 | |
| MP2 Energy | -2079.81881619 | Eh |
| Dispersion correction | -0.077949841 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.79733 | 2.15266 | -1.64468 |
| y | -10.45770 | 7.22599 | -3.23170 |
| z | -47.04614 | 47.00614 | -0.04000 |
| μ [Debye] | 9.21747 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2076.46571389 | Eh |
| CPCM Dielectric | -0.01736574 | Eh |
| Nuclear Repulsion | 5507.53164912 | Eh |
| MP2 Energy | -2079.81881619 | Eh |
| Dispersion correction | -0.077949841 | Eh |
Report data
This HTML file
