GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee13-ts-etrxt-et1/3e-pcy3-6omee13-ts-etrxt-et1-orcasp 3e_pcy3_6omee13_ts_etrxt_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5690
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Pd1 O25 1.981547
Pd1 O15 2.115290
Pd1 P27 2.214465
H2 C6 1.108393
H3 C5 1.109225
H4 C5 1.108157
C5 H9 1.106082
C5 C12 1.528715
C6 C11 1.541115
C6 H7 1.109800
C6 H8 1.108797
H10 C13 1.109134
C11 C13 1.528198
C11 O21 1.431341
C11 C12 1.584585
C12 C20 1.538401
C12 O16 1.432269
C13 H22 1.105276
C13 H14 1.108665
O15 B19 1.591334
O15 H17 0.977919
O16 B19 1.441475
H18 C20 1.108455
B19 C79 1.625721
B19 O21 1.475498
C20 H24 1.107497
C20 H23 1.107584
O25 H26 0.981329
P27 C36 1.857586
P27 C44 1.864356
P27 C62 1.862579
C28 C29 1.534905
C28 H43 1.113043
C28 H42 1.110372
C28 C39 1.537977
C29 C30 1.534421
C29 H31 1.110283
C29 H32 1.113680
C30 H34 1.113484
C30 C33 1.534002
C30 H35 1.109814
C33 H38 1.110014
C33 C36 1.540729
C33 H37 1.107594
C36 H76 1.113643
C36 C39 1.536981
C39 H41 1.112224
C39 H40 1.110121
C44 C45 1.540475
C44 C55 1.542573
C44 H78 1.114661
C45 H47 1.108902
C45 C46 1.534720
C45 H48 1.111163
C46 H51 1.109899
C46 C49 1.532881
C46 H50 1.113909
C49 C52 1.532429
C49 H53 1.110037
C49 H54 1.113043
C52 H56 1.113518
C52 H57 1.110146
C52 C55 1.534251
C55 H58 1.110034
C55 H59 1.114173
C60 H74 1.110346
C60 H75 1.113241
C60 C69 1.534497
C60 C61 1.537862
C61 H64 1.111161
C61 H63 1.109450
C61 C62 1.539424
C62 H77 1.113699
C62 C65 1.538570
C65 H68 1.111639
C65 C66 1.533166
C65 H67 1.108297
C66 C69 1.534312
C66 H70 1.112744
C66 H71 1.110095
C69 H73 1.113649
C69 H72 1.110121
C79 C81 1.434532
C79 C80 1.400914
C80 C84 1.430456
C80 H91 1.102892
C81 C82 1.384051
C81 H89 1.101725
C82 H90 1.102094
C82 C83 1.431663
C83 C84 1.443409
C83 C88 1.416567
C84 C85 1.421975
C85 C86 1.391839
C85 H93 1.101403
C86 H94 1.098064
C86 C87 1.424262
C87 O95 1.366215
C87 C88 1.396799
C88 H92 1.100229
O95 C96 1.414132
C96 H97 1.113328
C96 H99 1.105990
C96 H98 1.113709

Solvation input

CPCM Dielectric -0.01670105Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
H 1.2000
C 1.8500
O 2.2940
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2231.73107056 Eh
Nuclear Repulsion 6596.75434190 Eh
Electronic Energy -8828.48541245 Eh
One Electron Energy -16246.21715226 Eh
Two Electron Energy 7417.73173980 Eh
Potential Energy -4376.34107586 Eh
Kinetic Energy 2144.61000530 Eh
Virial Ratio 2.04062327
MP2 Energy -2235.38823639 Eh
Dispersion correction -0.087055960 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -32.29509 29.51165 -2.78344
y 36.39457 -34.93679 1.45778
z -39.80195 39.71512 -0.08683
μ [Debye] 7.98958

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2231.73107056 Eh
CPCM Dielectric -0.01670105 Eh
Nuclear Repulsion 6596.7543419 Eh
MP2 Energy -2235.38823639 Eh
Dispersion correction -0.087055960 Eh

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