GENERAL INFO

Title: /3r-xphos/3r-xphos-23-ts-c5-c6/3r-xphos-23-ts-c5-c6-orcasp 3r-xphos-23-ts-c5-c6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3946
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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 C10 2.198011
Pd1 P31 2.272206
Pd1 O2 2.100498
Pd1 O27 2.012227
O2 H3 0.986677
O2 B4 1.540611
B4 O6 1.432969
B4 O5 1.427615
B4 O7 1.552801
O5 H29 0.971481
O6 H30 0.974986
O7 H9 0.977211
H8 C10 1.316088
C10 C12 1.436869
C10 C11 1.403835
C11 C15 1.424439
C11 H22 1.102401
C12 C13 1.384151
C12 H20 1.099424
C13 H21 1.101596
C13 C14 1.428274
C14 C15 1.444416
C14 C19 1.424344
C15 C16 1.427208
C16 C17 1.386758
C16 H25 1.101364
C17 H26 1.100442
C17 C18 1.421968
C18 C19 1.388435
C18 H23 1.100626
C19 H24 1.101392
O27 H28 0.980139
P31 C66 1.859883
P31 C49 1.878936
P31 C32 1.902452
C32 C33 1.540730
C32 C46 1.541690
C32 H45 1.107306
C33 C34 1.535420
C33 H43 1.109336
C33 H44 1.110481
C34 H36 1.109969
C34 C37 1.531701
C34 H35 1.110321
C37 H39 1.113798
C37 H38 1.110223
C37 C40 1.531803
C40 H41 1.112903
C40 H42 1.110214
C40 C46 1.536616
C46 H47 1.111814
C46 H48 1.107423
C49 C50 1.537324
C49 H62 1.112551
C49 C63 1.540988
C50 C51 1.534539
C50 H61 1.109803
C50 H60 1.109514
C51 H53 1.114555
C51 C54 1.533747
C51 H52 1.110394
C54 H55 1.110315
C54 H56 1.112611
C54 C57 1.533325
C57 C63 1.534368
C57 H59 1.110337
C57 H58 1.114042
C63 H64 1.112228
C63 H65 1.110954
C66 C67 1.417208
C66 C75 1.421089
C67 H74 1.098545
C67 C68 1.397782
C68 C70 1.401908
C68 H69 1.100272
C70 C72 1.397321
C70 H71 1.100397
C72 H73 1.100111
C72 C75 1.418187
C75 C76 1.503045
C76 C103 1.421641
C76 C77 1.427289
C77 C78 1.530185
C77 C88 1.407662
C78 H83 1.108744
C78 C84 1.538969
C78 C79 1.539539
C79 H82 1.107211
C79 H80 1.109910
C79 H81 1.109451
C84 H86 1.109603
C84 H85 1.109152
C84 H87 1.107653
C88 H89 1.100256
C88 C90 1.403519
C90 C91 1.406861
C90 C93 1.522116
C91 C103 1.408223
C91 H92 1.100191
C93 C99 1.539462
C93 H94 1.111498
C93 C95 1.536404
C95 H96 1.110002
C95 H98 1.107276
C95 H97 1.109256
C99 H100 1.108718
C99 H101 1.110282
C99 H102 1.109455
C103 C104 1.525235
C104 C106 1.540450
C104 H105 1.111036
C104 C110 1.533935
C106 H107 1.109679
C106 H109 1.106339
C106 H108 1.109785
C110 H113 1.109659
C110 H112 1.109421
C110 H111 1.108258

Solvation input

CPCM Dielectric -0.01931992Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2539.23438239 Eh
Nuclear Repulsion 8531.09147655 Eh
Electronic Energy -11070.32585894 Eh
One Electron Energy -20522.64650421 Eh
Two Electron Energy 9452.32064527 Eh
Potential Energy -4989.96717170 Eh
Kinetic Energy 2450.73278931 Eh
Virial Ratio 2.03611230
MP2 Energy -2543.48361516 Eh
Dispersion correction -0.107632478 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.94712 19.12430 2.17718
y 97.63427 -94.10755 3.52673
z -27.74147 26.68440 -1.05708
μ [Debye] 10.87204

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2539.23438239 Eh
CPCM Dielectric -0.01931992 Eh
Nuclear Repulsion 8531.09147655 Eh
MP2 Energy -2543.48361516 Eh
Dispersion correction -0.107632478 Eh

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