GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-69-t4-boh3/3y-me4tbuxphos-69-t4-boh3-orcasp 3y-me4tbuxphos-69-t4-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3320
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 O2 1.990844
Pd1 O29 2.171303
Pd1 O25 2.134429
Pd1 P31 2.274351
O2 H4 0.980271
H3 C5 1.100677
C5 C6 1.388022
C5 C7 1.422096
C6 C10 1.427047
C6 H17 1.101944
C7 C8 1.387449
C7 H15 1.100787
C8 H16 1.101517
C8 C9 1.426208
C9 C14 1.426654
C9 C10 1.443906
C10 C11 1.427650
C11 C12 1.386762
C11 H20 1.100469
C12 H21 1.100503
C12 C13 1.422141
C13 H18 1.100821
C13 C14 1.387509
C14 H19 1.101508
H22 O24 0.972554
H23 O25 0.975255
O24 B26 1.433926
O25 B26 1.575965
B26 O29 1.519209
B26 O28 1.432618
H27 O28 0.972534
O29 H30 0.979658
P31 C32 1.974066
P31 C105 1.931741
P31 C45 1.907466
C32 C33 1.537993
C32 C37 1.549349
C32 C41 1.544431
C33 H36 1.110962
C33 H34 1.106230
C33 H35 1.106464
C37 H40 1.103916
C37 H39 1.111099
C37 H38 1.107291
C41 H43 1.105682
C41 H44 1.110036
C41 H42 1.103800
C45 C66 1.441115
C45 C46 1.425773
C46 C51 1.420876
C46 C47 1.501135
C47 H50 1.111526
C47 H48 1.091418
C47 H49 1.106960
C51 C56 1.408291
C51 C52 1.511125
C52 H55 1.110758
C52 H54 1.102783
C52 H53 1.109690
C56 C62 1.509838
C56 C57 1.418339
C57 C58 1.511164
C57 C66 1.423404
C58 H60 1.109398
C58 H61 1.109031
C58 H59 1.102168
C62 H63 1.104202
C62 H65 1.112185
C62 H64 1.106894
C66 C67 1.509071
C67 C68 1.432148
C67 C94 1.426619
C68 C79 1.405617
C68 C69 1.530911
C69 C70 1.535590
C69 C74 1.541219
C69 H78 1.107684
C70 H71 1.108859
C70 H72 1.109919
C70 H73 1.106994
C74 H75 1.110038
C74 H77 1.109574
C74 H76 1.104886
C79 H80 1.099873
C79 C81 1.407778
C81 C82 1.520541
C81 C92 1.402798
C82 C87 1.537552
C82 C83 1.537239
C82 H91 1.108601
C83 H84 1.110109
C83 H85 1.108387
C83 H86 1.108673
C87 H89 1.109367
C87 H88 1.110394
C87 H90 1.108532
C92 H93 1.102312
C92 C94 1.412867
C94 C95 1.530218
C95 C97 1.536163
C95 C101 1.545872
C95 H96 1.110140
C97 H100 1.106648
C97 H99 1.101706
C97 H98 1.109621
C101 H103 1.109383
C101 H104 1.109704
C101 H102 1.104157
C105 C110 1.536375
C105 C114 1.539261
C105 C106 1.542389
C106 H108 1.106401
C106 H109 1.106759
C106 H107 1.110090
C110 H113 1.104032
C110 H112 1.111032
C110 H111 1.105464
C114 H116 1.110850
C114 H117 1.102501
C114 H115 1.107781

Solvation input

CPCM Dielectric -0.01803923Eh

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 -2541.59171425 Eh
Nuclear Repulsion 8648.62189768 Eh
Electronic Energy -11190.21361193 Eh
One Electron Energy -20761.24306478 Eh
Two Electron Energy 9571.02945285 Eh
Potential Energy -4994.59611578 Eh
Kinetic Energy 2453.00440153 Eh
Virial Ratio 2.03611380
MP2 Energy -2545.87510439 Eh
Dispersion correction -0.112434371 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.92621 -30.41538 3.51083
y 121.23369 -120.48378 0.74990
z -47.21511 46.94308 -0.27203
μ [Debye] 9.15129

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.59171425 Eh
CPCM Dielectric -0.01803923 Eh
Nuclear Repulsion 8648.62189768 Eh
MP2 Energy -2545.87510439 Eh
Dispersion correction -0.112434371 Eh

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