GENERAL INFO
| Title: | /3s-brettphos/3s-brettphos-09-c3/3s-brettphos-09-c3-orcasp 3s-brettphos-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3908 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C45H63O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.058970 |
| Pd1 | C7 | 1.975328 |
| Pd1 | O2 | 2.267441 |
| Pd1 | P24 | 2.303974 |
| O2 | H6 | 0.984826 |
| O2 | H3 | 1.032801 |
| O4 | H5 | 0.975551 |
| C7 | C9 | 1.430932 |
| C7 | C8 | 1.393645 |
| C8 | H19 | 1.100162 |
| C8 | C12 | 1.426536 |
| C9 | H17 | 1.100433 |
| C9 | C10 | 1.389182 |
| C10 | H18 | 1.102302 |
| C10 | C11 | 1.425072 |
| C11 | C16 | 1.425395 |
| C11 | C12 | 1.443461 |
| C12 | C13 | 1.427095 |
| C13 | C14 | 1.387169 |
| C13 | H22 | 1.101770 |
| C14 | H23 | 1.100920 |
| C14 | C15 | 1.422056 |
| C15 | C16 | 1.387647 |
| C15 | H20 | 1.100723 |
| C16 | H21 | 1.101820 |
| P24 | C59 | 1.880376 |
| P24 | C25 | 1.889060 |
| P24 | C42 | 1.899723 |
| C25 | H38 | 1.107317 |
| C25 | C26 | 1.540378 |
| C25 | C39 | 1.540635 |
| C26 | C27 | 1.534679 |
| C26 | H36 | 1.109619 |
| C26 | H37 | 1.112791 |
| C27 | H29 | 1.114053 |
| C27 | C30 | 1.532677 |
| C27 | H28 | 1.110264 |
| C30 | H32 | 1.112731 |
| C30 | C33 | 1.532786 |
| C30 | H31 | 1.110454 |
| C33 | H34 | 1.114148 |
| C33 | C39 | 1.534447 |
| C33 | H35 | 1.110648 |
| C39 | H40 | 1.110638 |
| C39 | H41 | 1.108725 |
| C42 | C56 | 1.538374 |
| C42 | H55 | 1.109138 |
| C42 | C43 | 1.537489 |
| C43 | H53 | 1.108060 |
| C43 | C44 | 1.537277 |
| C43 | H54 | 1.109518 |
| C44 | C47 | 1.533432 |
| C44 | H46 | 1.113009 |
| C44 | H45 | 1.110638 |
| C47 | H49 | 1.114171 |
| C47 | C50 | 1.533495 |
| C47 | H48 | 1.110357 |
| C50 | H52 | 1.110559 |
| C50 | C56 | 1.535404 |
| C50 | H51 | 1.112834 |
| C56 | H58 | 1.106566 |
| C56 | H57 | 1.109712 |
| C59 | C60 | 1.429652 |
| C59 | C76 | 1.416133 |
| C60 | O71 | 1.367102 |
| C60 | C61 | 1.400786 |
| C61 | H62 | 1.097300 |
| C61 | C63 | 1.402089 |
| C63 | H64 | 1.097529 |
| C63 | C65 | 1.399304 |
| C65 | O66 | 1.368114 |
| C65 | C76 | 1.426408 |
| O66 | C67 | 1.414260 |
| C67 | H69 | 1.113430 |
| C67 | H70 | 1.105619 |
| C67 | H68 | 1.113207 |
| O71 | C72 | 1.413494 |
| C72 | H75 | 1.106040 |
| C72 | H73 | 1.112692 |
| C72 | H74 | 1.113218 |
| C76 | C77 | 1.498558 |
| C77 | C78 | 1.419003 |
| C77 | C104 | 1.422860 |
| C78 | C89 | 1.405028 |
| C78 | C79 | 1.525626 |
| C79 | C85 | 1.531898 |
| C79 | H84 | 1.109918 |
| C79 | C80 | 1.541163 |
| C80 | H82 | 1.106901 |
| C80 | H81 | 1.109874 |
| C80 | H83 | 1.109995 |
| C85 | H88 | 1.105592 |
| C85 | H86 | 1.109267 |
| C85 | H87 | 1.109435 |
| C89 | C91 | 1.404252 |
| C89 | H90 | 1.100890 |
| C91 | C92 | 1.408765 |
| C91 | C94 | 1.521108 |
| C92 | H93 | 1.102870 |
| C92 | C104 | 1.410691 |
| C94 | H95 | 1.112396 |
| C94 | C100 | 1.539452 |
| C94 | C96 | 1.537561 |
| C96 | H99 | 1.110577 |
| C96 | H98 | 1.109449 |
| C96 | H97 | 1.110984 |
| C100 | H103 | 1.109622 |
| C100 | H102 | 1.110248 |
| C100 | H101 | 1.108817 |
| C104 | C105 | 1.530980 |
| C105 | C107 | 1.542883 |
| C105 | H106 | 1.109903 |
| C105 | C111 | 1.536933 |
| C107 | H110 | 1.109754 |
| C107 | H108 | 1.110157 |
| C107 | H109 | 1.104937 |
| C111 | H114 | 1.110136 |
| C111 | H113 | 1.108960 |
| C111 | H112 | 1.105694 |
Solvation input
| CPCM Dielectric | -0.01758706Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2515.80407246 | Eh |
| Nuclear Repulsion | 8542.41897493 | Eh |
| Electronic Energy | -11058.22304739 | Eh |
| One Electron Energy | -20512.20537977 | Eh |
| Two Electron Energy | 9453.98233238 | Eh |
| Potential Energy | -4943.09309374 | Eh |
| Kinetic Energy | 2427.28902127 | Eh |
| Virial Ratio | 2.03646663 | |
| MP2 Energy | -2520.04726834 | Eh |
| Dispersion correction | -0.107884398 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 69.91635 | -66.78472 | 3.13163 |
| y | 20.68495 | -18.74396 | 1.94099 |
| z | -98.28662 | 96.32569 | -1.96093 |
| μ [Debye] | 10.60870 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2515.80407246 | Eh |
| CPCM Dielectric | -0.01758706 | Eh |
| Nuclear Repulsion | 8542.41897493 | Eh |
| MP2 Energy | -2520.04726834 | Eh |
| Dispersion correction | -0.107884398 | Eh |
Report data
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