GENERAL INFO
| Title: | /3v-tbudavephos/3v-tbudavephos-25-ts-t5-t6/3v-tbudavephos-25-ts-t5-t6-orcasp 3v-tbudavephos-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3660 |
| 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 | C10 | 2.213771 |
| Pd1 | O27 | 2.016881 |
| Pd1 | P31 | 2.362859 |
| Pd1 | O2 | 2.144123 |
| O2 | C75 | 1.429463 |
| O2 | B4 | 1.534281 |
| H3 | N70 | 1.046798 |
| B4 | O7 | 1.562534 |
| B4 | O6 | 1.427150 |
| B4 | O5 | 1.429082 |
| O5 | H30 | 0.970414 |
| O6 | H29 | 0.971413 |
| O7 | H8 | 1.243759 |
| O7 | H9 | 0.976774 |
| H8 | C10 | 1.404127 |
| C10 | C11 | 1.405779 |
| C10 | C12 | 1.435276 |
| C11 | H22 | 1.104071 |
| C11 | C15 | 1.424552 |
| C12 | H20 | 1.099694 |
| C12 | C13 | 1.385741 |
| C13 | H21 | 1.101952 |
| C13 | C14 | 1.426513 |
| C14 | C15 | 1.444347 |
| C14 | C19 | 1.424843 |
| C15 | C16 | 1.427253 |
| C16 | H25 | 1.101434 |
| C16 | C17 | 1.386527 |
| C17 | C18 | 1.422127 |
| C17 | H26 | 1.100554 |
| C18 | C19 | 1.387727 |
| C18 | H23 | 1.100640 |
| C19 | H24 | 1.101358 |
| O27 | H28 | 0.979214 |
| P31 | C45 | 1.927856 |
| P31 | C32 | 1.951155 |
| P31 | C58 | 1.852056 |
| C32 | C41 | 1.541029 |
| C32 | C33 | 1.539559 |
| C32 | C37 | 1.544754 |
| C33 | H34 | 1.110860 |
| C33 | H35 | 1.106653 |
| C33 | H36 | 1.104853 |
| C37 | H38 | 1.111040 |
| C37 | H39 | 1.108389 |
| C37 | H40 | 1.106375 |
| C41 | H43 | 1.106344 |
| C41 | H44 | 1.111320 |
| C41 | H42 | 1.106111 |
| C45 | C46 | 1.537670 |
| C45 | C50 | 1.538815 |
| C45 | C54 | 1.535942 |
| C46 | H48 | 1.106581 |
| C46 | H47 | 1.106203 |
| C46 | H49 | 1.110881 |
| C50 | H52 | 1.111101 |
| C50 | H53 | 1.107072 |
| C50 | H51 | 1.103546 |
| C54 | H55 | 1.102158 |
| C54 | H56 | 1.105372 |
| C54 | H57 | 1.110570 |
| C58 | C85 | 1.418229 |
| C58 | C59 | 1.424267 |
| C59 | C79 | 1.418329 |
| C59 | C60 | 1.504066 |
| C60 | C61 | 1.405492 |
| C60 | C69 | 1.436692 |
| C61 | H68 | 1.097899 |
| C61 | C62 | 1.405399 |
| C62 | C64 | 1.402881 |
| C62 | H63 | 1.099748 |
| C64 | C66 | 1.400247 |
| C64 | H65 | 1.101472 |
| C66 | H67 | 1.098373 |
| C66 | C69 | 1.418558 |
| C69 | N70 | 1.378866 |
| N70 | C71 | 1.444237 |
| C71 | H73 | 1.116349 |
| C71 | H74 | 1.111035 |
| C71 | H72 | 1.107482 |
| C75 | H78 | 1.107792 |
| C75 | H77 | 1.106508 |
| C75 | H76 | 1.112899 |
| C79 | C81 | 1.396014 |
| C79 | H80 | 1.099925 |
| C81 | C83 | 1.402757 |
| C81 | H82 | 1.100652 |
| C83 | C85 | 1.396849 |
| C83 | H84 | 1.100391 |
| C85 | H86 | 1.096645 |
Solvation input
| CPCM Dielectric | -0.01675069Eh |
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 | -2165.79446849 | Eh |
| Nuclear Repulsion | 6059.97415362 | Eh |
| Electronic Energy | -8225.76862211 | Eh |
| One Electron Energy | -15088.14006883 | Eh |
| Two Electron Energy | 6862.37144671 | Eh |
| Potential Energy | -4244.79748488 | Eh |
| Kinetic Energy | 2079.00301639 | Eh |
| Virial Ratio | 2.04174667 | |
| MP2 Energy | -2169.27303684 | Eh |
| Dispersion correction | -0.084507646 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.88728 | -11.87326 | 0.01401 |
| y | -46.94553 | 46.64475 | -0.30078 |
| z | -18.64997 | 19.10512 | 0.45515 |
| μ [Debye] | 1.38715 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2165.79446849 | Eh |
| CPCM Dielectric | -0.01675069 | Eh |
| Nuclear Repulsion | 6059.97415362 | Eh |
| MP2 Energy | -2169.27303684 | Eh |
| Dispersion correction | -0.084507646 | Eh |
Report data
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