GENERAL INFO

Title: /3j-brettphos/3j-brettphos-35-ts-ya-c1 3j-brettphos-35-ts-ya-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1073
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
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 P28 2.238045
Pd1 O2 2.087444
Pd1 O7 2.032660
O2 H4 0.979053
O2 B5 1.575893
O3 B5 1.463402
O3 H27 0.972562
B5 O6 1.441109
B5 C9 1.641112
O6 H26 0.971185
O7 H8 0.997263
C9 C11 1.436012
C9 C10 1.405550
C10 H21 1.103645
C10 C14 1.430807
C11 H19 1.100976
C11 C12 1.383508
C12 C13 1.430677
C12 H20 1.102513
C13 C18 1.424220
C13 C14 1.443004
C14 C15 1.426268
C15 C16 1.388980
C15 H24 1.100853
C16 C17 1.420183
C16 H25 1.100690
C17 C18 1.389522
C17 H22 1.100570
C18 H23 1.101692
P28 C29 1.889474
P28 C46 1.863398
P28 C63 1.854574
C29 C42 1.540374
C29 H45 1.113655
C29 C30 1.537979
C30 H41 1.104874
C30 C31 1.533538
C30 H40 1.111159
C31 C33 1.532668
C31 H32 1.110638
C31 H39 1.110625
C33 H34 1.110348
C33 C36 1.532916
C33 H35 1.114217
C36 H37 1.110649
C36 H38 1.110796
C36 C42 1.536702
C42 H44 1.107191
C42 H43 1.108864
C46 C59 1.541778
C46 H62 1.109796
C46 C47 1.539392
C47 H58 1.109687
C47 C48 1.534490
C47 H57 1.108946
C48 H56 1.114707
C48 H49 1.110557
C48 C50 1.533864
C50 C53 1.533728
C50 H51 1.110598
C50 H52 1.112367
C53 H55 1.114699
C53 H54 1.110307
C53 C59 1.534017
C59 H60 1.108513
C59 H61 1.109690
C63 C64 1.424672
C63 C72 1.415178
C64 O65 1.366479
C64 C66 1.400440
O65 C111 1.414777
C66 C68 1.402780
C66 H67 1.097484
C68 C70 1.401198
C68 H69 1.097580
C70 O71 1.366539
C70 C72 1.427850
O71 C115 1.414091
C72 C73 1.507926
C73 C74 1.432824
C73 C100 1.428184
C74 C85 1.402643
C74 C75 1.526366
C75 C76 1.541944
C75 H84 1.109133
C75 C80 1.535522
C76 H79 1.110266
C76 H77 1.109560
C76 H78 1.105257
C80 H83 1.108928
C80 H81 1.109463
C80 H82 1.110466
C85 H86 1.100535
C85 C87 1.409687
C87 C88 1.400263
C87 C90 1.522482
C88 H89 1.101728
C88 C100 1.408986
C90 C91 1.538902
C90 C95 1.538650
C90 H99 1.112056
C91 H94 1.109902
C91 H92 1.109480
C91 H93 1.108526
C95 H96 1.110927
C95 H97 1.107522
C95 H98 1.109482
C100 C101 1.524772
C101 H102 1.109752
C101 C107 1.539775
C101 C103 1.533071
C103 H106 1.109727
C103 H104 1.107039
C103 H105 1.109040
C107 H109 1.109684
C107 H108 1.106370
C107 H110 1.109711
C111 H112 1.105842
C111 H113 1.112890
C111 H114 1.112531
C115 H118 1.113379
C115 H117 1.113427
C115 H116 1.105480

Solvation input

CPCM Dielectric -0.01999450Eh

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 -2691.42307373 Eh
Nuclear Repulsion 9531.41009085 Eh
Electronic Energy -12222.83316458 Eh
One Electron Energy -22730.38954753 Eh
Two Electron Energy 10507.55638295 Eh
Potential Energy -5293.93167193 Eh
Kinetic Energy 2602.50859819 Eh
Virial Ratio 2.03416491
MP2 Energy -2695.91879198 Eh
Dispersion correction -0.115600856 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.71604 19.85328 -0.86276
y -55.02253 52.39281 -2.62972
z -73.84789 69.66873 -4.17916
μ [Debye] 12.74077

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2691.42307373 Eh
CPCM Dielectric -0.0199945 Eh
Nuclear Repulsion 9531.41009085 Eh
MP2 Energy -2695.91879198 Eh
Dispersion correction -0.115600856 Eh

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