GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne08-ec3-bpinoh/3h-ptbu3-6cne08-ec3-bpinoh-orcasp 3h_ptbu3_6cne08_ec3_bpinoh |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5620 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H49BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O25 | 2.177145 |
| Pd1 | O27 | 2.165521 |
| Pd1 | C75 | 1.961914 |
| Pd1 | P30 | 2.322838 |
| O2 | H3 | 0.971130 |
| O2 | B4 | 1.435252 |
| B4 | O20 | 1.526356 |
| B4 | O10 | 1.458577 |
| B4 | O25 | 1.514947 |
| H5 | C6 | 1.109128 |
| C6 | C12 | 1.529850 |
| C6 | H7 | 1.108067 |
| C6 | H8 | 1.105974 |
| H9 | C11 | 1.107446 |
| O10 | C12 | 1.423732 |
| C11 | H15 | 1.108157 |
| C11 | H13 | 1.108518 |
| C11 | C12 | 1.540666 |
| C12 | C18 | 1.580931 |
| H14 | C17 | 1.107448 |
| H16 | C17 | 1.107661 |
| C17 | C18 | 1.538356 |
| C17 | H22 | 1.108129 |
| C18 | O20 | 1.439511 |
| C18 | C21 | 1.528452 |
| H19 | C21 | 1.108877 |
| C21 | H24 | 1.109029 |
| C21 | H23 | 1.105382 |
| O25 | H26 | 0.971677 |
| O27 | H29 | 1.058572 |
| O27 | H28 | 0.976598 |
| P30 | C61 | 1.945369 |
| P30 | C38 | 1.954882 |
| P30 | C47 | 1.947820 |
| H31 | C33 | 1.110614 |
| H32 | C33 | 1.100553 |
| C33 | C38 | 1.542446 |
| C33 | H34 | 1.101754 |
| H35 | C37 | 1.110422 |
| H36 | C39 | 1.102942 |
| C37 | H42 | 1.104071 |
| C37 | C38 | 1.542185 |
| C37 | H40 | 1.104931 |
| C38 | C39 | 1.542656 |
| C39 | H41 | 1.105735 |
| C39 | H43 | 1.110621 |
| H44 | C46 | 1.110516 |
| H45 | C46 | 1.108558 |
| C46 | C47 | 1.541945 |
| C46 | H51 | 1.102734 |
| C47 | C49 | 1.539901 |
| C47 | C53 | 1.540633 |
| H48 | C49 | 1.111055 |
| C49 | H50 | 1.105216 |
| C49 | H55 | 1.103174 |
| H52 | C53 | 1.108697 |
| C53 | H54 | 1.104881 |
| C53 | H56 | 1.110488 |
| H57 | C59 | 1.106115 |
| H58 | C59 | 1.104955 |
| C59 | C61 | 1.540227 |
| C59 | H60 | 1.110532 |
| C61 | C64 | 1.545778 |
| C61 | C62 | 1.541508 |
| C62 | H68 | 1.104327 |
| C62 | H63 | 1.109850 |
| C62 | H69 | 1.106574 |
| C64 | H65 | 1.111215 |
| C64 | H67 | 1.104170 |
| C64 | H66 | 1.109002 |
| H70 | C72 | 1.100461 |
| H71 | C73 | 1.101622 |
| C72 | C75 | 1.432143 |
| C72 | C73 | 1.385968 |
| C73 | C76 | 1.427946 |
| H74 | C77 | 1.100169 |
| C75 | C78 | 1.395186 |
| C76 | C77 | 1.419147 |
| C76 | C79 | 1.443320 |
| C77 | C80 | 1.399023 |
| C78 | C79 | 1.426793 |
| C78 | H81 | 1.101936 |
| C79 | C82 | 1.427485 |
| C80 | C83 | 1.432414 |
| C80 | C86 | 1.433181 |
| C82 | C83 | 1.382763 |
| C82 | H84 | 1.101047 |
| C83 | H85 | 1.099185 |
| C86 | N87 | 1.174824 |
Solvation input
| CPCM Dielectric | -0.01920354Eh |
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 | -2054.24692637 | Eh |
| Nuclear Repulsion | 5354.22020187 | Eh |
| Electronic Energy | -7408.46712824 | Eh |
| One Electron Energy | -13524.51371009 | Eh |
| Two Electron Energy | 6116.04658185 | Eh |
| Potential Energy | -4022.14704262 | Eh |
| Kinetic Energy | 1967.90011624 | Eh |
| Virial Ratio | 2.04387764 | |
| MP2 Energy | -2057.55760687 | Eh |
| Dispersion correction | -0.076543792 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.12252 | -6.19179 | 0.93073 |
| y | -25.34052 | 22.10038 | -3.24014 |
| z | 29.97757 | -30.36396 | -0.38639 |
| μ [Debye] | 8.62492 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.24692637 | Eh |
| CPCM Dielectric | -0.01920354 | Eh |
| Nuclear Repulsion | 5354.22020187 | Eh |
| MP2 Energy | -2057.55760687 | Eh |
| Dispersion correction | -0.076543792 | Eh |
Report data
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