GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-05-c2 3m-tbudavephos-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/934 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H43BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.284131 |
| Pd1 | C9 | 1.984430 |
| Pd1 | O2 | 2.146294 |
| Pd1 | O7 | 2.205952 |
| O2 | H3 | 0.976305 |
| O2 | B4 | 1.552100 |
| B4 | O7 | 1.554880 |
| B4 | O5 | 1.432504 |
| B4 | O6 | 1.426450 |
| O5 | H27 | 0.972836 |
| O6 | H26 | 0.971144 |
| O7 | H8 | 0.977161 |
| C9 | C11 | 1.432400 |
| C9 | C10 | 1.392232 |
| C10 | C14 | 1.427974 |
| C10 | H21 | 1.100419 |
| C11 | C12 | 1.388593 |
| C11 | H19 | 1.100379 |
| C12 | H20 | 1.102115 |
| C12 | C13 | 1.425101 |
| C13 | C14 | 1.442547 |
| C13 | C18 | 1.425329 |
| C14 | C15 | 1.426676 |
| C15 | H24 | 1.101764 |
| C15 | C16 | 1.387244 |
| C16 | C17 | 1.421741 |
| C16 | H25 | 1.100868 |
| C17 | H22 | 1.100610 |
| C17 | C18 | 1.387500 |
| C18 | H23 | 1.101639 |
| P28 | C29 | 1.941959 |
| P28 | C55 | 1.872763 |
| P28 | C42 | 1.931388 |
| C29 | C30 | 1.539921 |
| C29 | C34 | 1.537537 |
| C29 | C38 | 1.543551 |
| C30 | H32 | 1.110654 |
| C30 | H31 | 1.107461 |
| C30 | H33 | 1.109127 |
| C34 | H37 | 1.106120 |
| C34 | H35 | 1.110755 |
| C34 | H36 | 1.106487 |
| C38 | H41 | 1.106994 |
| C38 | H40 | 1.109259 |
| C38 | H39 | 1.110675 |
| C42 | C43 | 1.538648 |
| C42 | C47 | 1.539221 |
| C42 | C51 | 1.538715 |
| C43 | H46 | 1.110441 |
| C43 | H44 | 1.104339 |
| C43 | H45 | 1.107414 |
| C47 | H49 | 1.110740 |
| C47 | H48 | 1.104541 |
| C47 | H50 | 1.105809 |
| C51 | H52 | 1.104112 |
| C51 | H54 | 1.110498 |
| C51 | H53 | 1.108951 |
| C55 | C82 | 1.417469 |
| C55 | C56 | 1.427803 |
| C56 | C76 | 1.418018 |
| C56 | C57 | 1.491902 |
| C57 | C58 | 1.408786 |
| C57 | C66 | 1.438048 |
| C58 | C59 | 1.402670 |
| C58 | H65 | 1.097417 |
| C59 | H60 | 1.099018 |
| C59 | C61 | 1.398945 |
| C61 | C63 | 1.400182 |
| C61 | H62 | 1.100725 |
| C63 | C66 | 1.421793 |
| C63 | H64 | 1.097144 |
| C66 | N67 | 1.405775 |
| N67 | C68 | 1.449967 |
| N67 | C72 | 1.459157 |
| C68 | H70 | 1.107405 |
| C68 | H71 | 1.108788 |
| C68 | H69 | 1.118178 |
| C72 | H74 | 1.110631 |
| C72 | H75 | 1.115162 |
| C72 | H73 | 1.100188 |
| C76 | C78 | 1.395321 |
| C76 | H77 | 1.099313 |
| C78 | C80 | 1.402577 |
| C78 | H79 | 1.100554 |
| C80 | C82 | 1.397962 |
| C80 | H81 | 1.100320 |
| C82 | H83 | 1.094850 |
Solvation input
| CPCM Dielectric | -0.01931254Eh |
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 | -2089.61009103 | Eh |
| Nuclear Repulsion | 5735.08542729 | Eh |
| Electronic Energy | -7824.69551832 | Eh |
| One Electron Energy | -14332.61927433 | Eh |
| Two Electron Energy | 6507.92375601 | Eh |
| Potential Energy | -4092.62975499 | Eh |
| Kinetic Energy | 2003.01966396 | Eh |
| Virial Ratio | 2.04322994 | |
| MP2 Energy | -2092.96754639 | Eh |
| Dispersion correction | -0.083489550 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.84722 | -33.45614 | 1.39108 |
| y | -53.71396 | 51.31152 | -2.40244 |
| z | 42.86915 | -41.62192 | 1.24723 |
| μ [Debye] | 7.73576 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2089.61009103 | Eh |
| CPCM Dielectric | -0.01931254 | Eh |
| Nuclear Repulsion | 5735.08542729 | Eh |
| MP2 Energy | -2092.96754639 | Eh |
| Dispersion correction | -0.083489550 | Eh |
Report data
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