GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-30-ts-t2-xb 3o-tbubrettphos-30-ts-t2-xb-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/812
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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 C4 2.014618
Pd1 O2 2.023811
Pd1 P28 2.434804
O2 H3 0.978182
C4 C6 1.435274
C4 C5 1.388116
C5 C9 1.430175
C5 H16 1.097193
C6 H14 1.101473
C6 C7 1.390537
C7 C8 1.427929
C7 H15 1.102734
C8 C13 1.424219
C8 C9 1.441023
C9 C10 1.425975
C10 H19 1.101793
C10 C11 1.387727
C11 H20 1.100853
C11 C12 1.421104
C12 H17 1.100611
C12 C13 1.388138
C13 H18 1.101534
O21 H22 0.982454
O21 B23 1.367789
B23 O24 1.385311
B23 O26 1.381105
O24 H25 0.973904
O26 H27 0.979414
P28 C90 1.928819
P28 C77 1.930871
P28 C29 1.865170
C29 C75 1.426402
C29 C30 1.419736
C30 C31 1.509753
C30 C69 1.428170
C31 C58 1.431947
C31 C32 1.439179
C32 C33 1.535141
C32 C43 1.407582
C33 C34 1.537884
C33 C39 1.542805
C33 H38 1.108072
C34 H37 1.108837
C34 H35 1.107806
C34 H36 1.105796
C39 H42 1.109346
C39 H41 1.104059
C39 H40 1.109889
C43 C45 1.409167
C43 H44 1.100896
C45 C46 1.521046
C45 C56 1.398784
C46 C47 1.538089
C46 H51 1.112378
C46 C52 1.537656
C47 H48 1.109938
C47 H50 1.109365
C47 H49 1.108568
C52 H55 1.106992
C52 H53 1.109105
C52 H54 1.108182
C56 C58 1.411517
C56 H57 1.100869
C58 C59 1.528452
C59 C65 1.542097
C59 H60 1.107456
C59 C61 1.535847
C61 H64 1.110366
C61 H63 1.108674
C61 H62 1.109047
C65 H68 1.109373
C65 H66 1.104455
C65 H67 1.110241
C69 C71 1.400688
C69 O70 1.368836
O70 C103 1.414248
C71 H74 1.097491
C71 C72 1.401252
C72 H73 1.097511
C72 C75 1.402124
C75 O76 1.363086
O76 C104 1.413215
C77 C82 1.539337
C77 C86 1.535055
C77 C78 1.542384
C78 H79 1.111382
C78 H80 1.106442
C78 H81 1.108439
C82 H83 1.111129
C82 H85 1.109246
C82 H84 1.105681
C86 H89 1.106996
C86 H87 1.111642
C86 H88 1.103839
C90 C95 1.544423
C90 C99 1.535461
C90 C91 1.535584
C91 H93 1.107159
C91 H92 1.110914
C91 H94 1.105393
C95 H96 1.111505
C95 H98 1.106705
C95 H97 1.109196
C99 H100 1.111532
C99 H101 1.102094
C99 H102 1.105743
C103 H105 1.105558
C103 H107 1.113616
C103 H106 1.113114
C104 H108 1.106225
C104 H109 1.112666
C104 H110 1.112935

Solvation input

CPCM Dielectric -0.01913279Eh

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 -2537.05432104 Eh
Nuclear Repulsion 8401.06728749 Eh
Electronic Energy -10938.12160854 Eh
One Electron Energy -20264.42692037 Eh
Two Electron Energy 9326.30531183 Eh
Potential Energy -4985.88194721 Eh
Kinetic Energy 2448.82762617 Eh
Virial Ratio 2.03602814
MP2 Energy -2541.26147395 Eh
Dispersion correction -0.107419440 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.03041 -17.51159 2.51882
y 100.24977 -97.17129 3.07848
z -20.75458 20.12464 -0.62995
μ [Debye] 10.23633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.05432104 Eh
CPCM Dielectric -0.01913279 Eh
Nuclear Repulsion 8401.06728749 Eh
MP2 Energy -2541.26147395 Eh
Dispersion correction -0.107419440 Eh

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