GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-68-ts-t4ob-t4-4mps/3y-me4tbuxphos-68-ts-t4ob-t4-4mps-orcasp 3y-me4tbuxphos-68-ts-t4ob-t4-4mps-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3322
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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 2.050351
Pd1 O2 1.998907
Pd1 P31 2.322642
O2 H4 0.978272
H3 C5 1.097050
C5 C7 1.429105
C5 C6 1.380879
C6 H17 1.101784
C6 C10 1.432661
C7 C8 1.406484
C7 H15 1.100159
C8 C9 1.433439
C8 H16 1.103257
C9 C10 1.438896
C9 C14 1.421121
C10 C11 1.421794
C11 H20 1.101378
C11 C12 1.389796
C12 H21 1.100805
C12 C13 1.418522
C13 H18 1.100585
C13 C14 1.389691
C14 H19 1.100914
H22 O24 0.976445
H23 O24 1.201248
H23 O25 1.247117
O24 B26 1.738231
O25 B26 1.470367
B26 O29 1.420172
B26 O28 1.428056
H27 O28 0.973583
O29 H30 0.971879
P31 C45 1.899272
P31 C105 1.938338
P31 C32 1.976493
C32 C37 1.545987
C32 C41 1.544197
C32 C33 1.538634
C33 H34 1.105440
C33 H35 1.105893
C33 H36 1.111026
C37 H40 1.101359
C37 H39 1.110758
C37 H38 1.107717
C41 H43 1.105592
C41 H44 1.110045
C41 H42 1.104131
C45 C46 1.426929
C45 C66 1.436254
C46 C47 1.502547
C46 C51 1.421154
C47 H49 1.106715
C47 H50 1.111658
C47 H48 1.092027
C51 C56 1.409889
C51 C52 1.511329
C52 H53 1.102630
C52 H55 1.109784
C52 H54 1.110533
C56 C62 1.509409
C56 C57 1.418744
C57 C58 1.515787
C57 C66 1.427521
C58 H59 1.101105
C58 H60 1.108774
C58 H61 1.109924
C62 H65 1.103544
C62 H63 1.107601
C62 H64 1.111838
C66 C67 1.509391
C67 C68 1.430811
C67 C94 1.423615
C68 C79 1.405284
C68 C69 1.531329
C69 H78 1.106821
C69 C74 1.540201
C69 C70 1.537592
C70 H71 1.109012
C70 H72 1.110009
C70 H73 1.107446
C74 H75 1.109648
C74 H76 1.110263
C74 H77 1.105876
C79 H80 1.101484
C79 C81 1.406337
C81 C82 1.525082
C81 C92 1.402096
C82 C87 1.532226
C82 H91 1.114510
C82 C83 1.541471
C83 H84 1.109536
C83 H86 1.109954
C83 H85 1.107921
C87 H88 1.109718
C87 H89 1.108214
C87 H90 1.108711
C92 H93 1.097179
C92 C94 1.410054
C94 C95 1.528321
C95 C101 1.539387
C95 H96 1.105061
C95 C97 1.534492
C97 H98 1.110162
C97 H100 1.105642
C97 H99 1.108614
C101 H102 1.104852
C101 H103 1.109708
C101 H104 1.109376
C105 C114 1.538984
C105 C110 1.537607
C105 C106 1.541574
C106 H108 1.105419
C106 H109 1.111161
C106 H107 1.106299
C110 H112 1.111025
C110 H111 1.104810
C110 H113 1.102884
C114 H115 1.107983
C114 H116 1.110388
C114 H117 1.101757

Solvation input

CPCM Dielectric -0.01718037Eh

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
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2541.52363433 Eh
Nuclear Repulsion 8876.29546017 Eh
Electronic Energy -11417.81909451 Eh
One Electron Energy -21217.32038311 Eh
Two Electron Energy 9799.50128860 Eh
Potential Energy -4994.52051628 Eh
Kinetic Energy 2452.99688194 Eh
Virial Ratio 2.03608922
MP2 Energy -2545.82352625 Eh
Dispersion correction -0.116318751 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 123.23993 -120.65411 2.58582
y 33.32560 -33.63147 -0.30587
z 14.29329 -13.14687 1.14641
μ [Debye] 7.23153

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.52363433 Eh
CPCM Dielectric -0.01718037 Eh
Nuclear Repulsion 8876.29546017 Eh
MP2 Energy -2545.82352625 Eh
Dispersion correction -0.116318751 Eh

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