GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-61-t3ob-2h2o/3y-me4tbuxphos-61-t3ob-2h2o-orcasp 3y-me4tbuxphos-61-t3ob-2h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3336
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H68BO6PPd
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 2.034440
Pd1 C12 2.023764
Pd1 O7 2.166921
O2 B4 1.339062
H3 O5 0.974613
B4 O6 1.415482
B4 O31 1.397011
O5 H33 1.003497
O6 H30 0.974511
O7 H8 0.981101
O7 H10 1.025517
O9 H11 0.973541
O9 H29 1.024384
C12 C13 1.396395
C12 C14 1.430285
C13 C17 1.430349
C13 H24 1.100420
C14 H22 1.095975
C14 C15 1.386154
C15 H23 1.102630
C15 C16 1.425528
C16 C21 1.424806
C16 C17 1.440980
C17 C18 1.425862
C18 C19 1.387898
C18 H27 1.102060
C19 C20 1.421222
C19 H28 1.100908
C20 C21 1.388066
C20 H25 1.100689
C21 H26 1.101710
O31 H32 0.975453
P34 C35 1.967925
P34 C108 1.940421
P34 C48 1.903390
C35 C40 1.544058
C35 C36 1.536044
C35 C44 1.544027
C36 H37 1.107054
C36 H38 1.111506
C36 H39 1.107817
C40 H43 1.110553
C40 H42 1.105969
C40 H41 1.103613
C44 H47 1.103647
C44 H45 1.107075
C44 H46 1.112432
C48 C49 1.426292
C48 C69 1.434509
C49 C50 1.501026
C49 C54 1.420625
C50 H52 1.112279
C50 H53 1.091579
C50 H51 1.106786
C54 C55 1.511542
C54 C59 1.410601
C55 H56 1.102962
C55 H57 1.110888
C55 H58 1.109762
C59 C65 1.509613
C59 C60 1.418509
C60 C61 1.515229
C60 C69 1.426753
C61 H63 1.109223
C61 H62 1.101499
C61 H64 1.110069
C65 H66 1.112094
C65 H68 1.107585
C65 H67 1.103855
C69 C70 1.507769
C70 C71 1.424462
C70 C97 1.425450
C71 C72 1.529685
C71 C82 1.406722
C72 C73 1.536173
C72 H81 1.106726
C72 C77 1.540336
C73 H74 1.109140
C73 H75 1.110412
C73 H76 1.106172
C77 H80 1.105748
C77 H79 1.110249
C77 H78 1.109894
C82 C84 1.401490
C82 H83 1.100855
C84 C95 1.405789
C84 C85 1.522476
C85 C86 1.536736
C85 H94 1.112614
C85 C90 1.539480
C86 H89 1.108857
C86 H88 1.109074
C86 H87 1.110095
C90 H92 1.108348
C90 H91 1.109944
C90 H93 1.110173
C95 H96 1.099482
C95 C97 1.405354
C97 C98 1.530176
C98 H99 1.107964
C98 C100 1.535991
C98 C104 1.539416
C100 H103 1.108397
C100 H101 1.109813
C100 H102 1.109040
C104 H105 1.109604
C104 H106 1.109620
C104 H107 1.104825
C108 C113 1.540820
C108 C109 1.539122
C108 C117 1.536236
C109 H111 1.107245
C109 H112 1.111003
C109 H110 1.102352
C113 H114 1.108344
C113 H116 1.103923
C113 H115 1.111306
C117 H118 1.105530
C117 H119 1.111412
C117 H120 1.104450

Solvation input

CPCM Dielectric -0.01744542Eh

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 -2617.83606586 Eh
Nuclear Repulsion 9092.61419212 Eh
Electronic Energy -11710.45025798 Eh
One Electron Energy -21755.70429667 Eh
Two Electron Energy 10045.25403869 Eh
Potential Energy -5146.97807116 Eh
Kinetic Energy 2529.14200530 Eh
Virial Ratio 2.03506883
MP2 Energy -2622.24864678 Eh
Dispersion correction -0.116285464 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -96.12108 94.31926 -1.80182
y 68.57848 -69.80124 -1.22275
z 5.16062 -4.69308 0.46754
μ [Debye] 5.66100

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2617.83606586 Eh
CPCM Dielectric -0.01744542 Eh
Nuclear Repulsion 9092.61419212 Eh
MP2 Energy -2622.24864678 Eh
Dispersion correction -0.116285464 Eh

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