Title: | /3h-ptbu3/3h-ptbu3-6ome20-ts-t3-t4/3h-ptbu3-6ome20-ts-t3-t4-orcasp 3h_ptbu3_6ome20_ts_t3_t4 |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5564 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C23H39O3PPd |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Pd1 | C7 | 2.189140 |
Pd1 | H5 | 1.938349 |
Pd1 | O4 | 2.143832 |
Pd1 | O2 | 1.988193 |
Pd1 | P23 | 2.341995 |
O2 | H3 | 0.977924 |
O4 | H5 | 1.288176 |
O4 | H6 | 0.977628 |
H5 | C7 | 1.373980 |
C7 | C8 | 1.402020 |
C7 | C9 | 1.433807 |
C8 | H19 | 1.103586 |
C8 | C12 | 1.421267 |
C9 | C10 | 1.385532 |
C9 | H17 | 1.101808 |
C10 | C11 | 1.428916 |
C10 | H18 | 1.101927 |
C11 | C16 | 1.424429 |
C11 | C12 | 1.443395 |
C12 | C13 | 1.429163 |
C13 | H21 | 1.101262 |
C13 | C14 | 1.379836 |
C14 | C15 | 1.429704 |
C14 | H22 | 1.099562 |
C15 | C16 | 1.394961 |
C15 | O63 | 1.358948 |
C16 | H20 | 1.098458 |
P23 | C37 | 1.940733 |
P23 | C24 | 1.937390 |
P23 | C50 | 1.942214 |
C24 | C33 | 1.539303 |
C24 | C29 | 1.543118 |
C24 | C25 | 1.546679 |
C25 | H26 | 1.111457 |
C25 | H28 | 1.109009 |
C25 | H27 | 1.102435 |
C29 | H31 | 1.105875 |
C29 | H32 | 1.110833 |
C29 | H30 | 1.108013 |
C33 | H36 | 1.106699 |
C33 | H34 | 1.104989 |
C33 | H35 | 1.111247 |
C37 | C46 | 1.539517 |
C37 | C38 | 1.540608 |
C37 | C42 | 1.542385 |
C38 | H39 | 1.110850 |
C38 | H41 | 1.104725 |
C38 | H40 | 1.108013 |
C42 | H44 | 1.111051 |
C42 | H45 | 1.102603 |
C42 | H43 | 1.108473 |
C46 | H47 | 1.105510 |
C46 | H48 | 1.111468 |
C46 | H49 | 1.104933 |
C50 | C55 | 1.542626 |
C50 | C51 | 1.546253 |
C50 | C59 | 1.538080 |
C51 | H53 | 1.111256 |
C51 | H52 | 1.102889 |
C51 | H54 | 1.108938 |
C55 | H58 | 1.110970 |
C55 | H57 | 1.106104 |
C55 | H56 | 1.108432 |
C59 | H60 | 1.105793 |
C59 | H61 | 1.111308 |
C59 | H62 | 1.106037 |
O63 | C64 | 1.415410 |
C64 | H67 | 1.105609 |
C64 | H66 | 1.113116 |
C64 | H65 | 1.113151 |
CPCM Dielectric | -0.01401466Eh |
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 |
Value | Units | |
---|---|---|
Total Energy | -1590.61096625 | Eh |
Nuclear Repulsion | 3309.29608299 | Eh |
Electronic Energy | -4899.90704925 | Eh |
One Electron Energy | -8813.67463652 | Eh |
Two Electron Energy | 3913.76758727 | Eh |
Potential Energy | -3096.59296461 | Eh |
Kinetic Energy | 1505.98199836 | Eh |
Virial Ratio | 2.05619521 | |
MP2 Energy | -1593.11652489 | Eh |
Dispersion correction | -0.056372634 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 5.39176 | -4.43027 | 0.96149 |
y | -3.39430 | 3.79191 | 0.39761 |
z | -30.17394 | 30.19008 | 0.01614 |
μ [Debye] | 2.64495 |
Total Energy | -1590.61096625 | Eh |
CPCM Dielectric | -0.01401466 | Eh |
Nuclear Repulsion | 3309.29608299 | Eh |
MP2 Energy | -1593.11652489 | Eh |
Dispersion correction | -0.056372634 | Eh |