GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-71-ts-t4ob-t4-6mps/3x-tbubrettphos-71-ts-t4ob-t4-6mps-orcasp 3x-tbubrettphos-71-ts-t4ob-t4-6mps-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3436
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H64BO8PPd
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 1.987387
Pd1 P34 2.308050
Pd1 O27 2.079591
O2 H3 0.978475
H4 C5 1.098589
C5 C7 1.429870
C5 C6 1.381472
C6 H17 1.100971
C6 C10 1.432200
C7 C8 1.405877
C7 H15 1.104027
C8 C9 1.433194
C8 H16 1.100215
C9 C14 1.421472
C9 C10 1.437970
C10 C11 1.421854
C11 H20 1.101417
C11 C12 1.389950
C12 H21 1.100862
C12 C13 1.419081
C13 C14 1.389764
C13 H18 1.100669
C14 H19 1.101212
O22 H23 0.970804
O22 B25 1.426804
H24 O26 0.972625
B25 O26 1.443651
B25 O28 1.713980
B25 O27 1.450944
O27 H30 1.216901
O28 H29 0.976775
O28 H31 1.096611
H30 O32 1.209691
O32 H33 0.974364
P34 C35 1.955493
P34 C104 1.943054
P34 C48 1.890793
C35 C40 1.538421
C35 C36 1.543770
C35 C44 1.539640
C36 H39 1.103618
C36 H38 1.108216
C36 H37 1.111136
C40 H41 1.110632
C40 H43 1.099683
C40 H42 1.105727
C44 H47 1.104886
C44 H45 1.105312
C44 H46 1.111171
C48 C65 1.428359
C48 C49 1.432896
C49 C55 1.400712
C49 O50 1.364145
O50 C51 1.412871
C51 H54 1.106418
C51 H52 1.112929
C51 H53 1.112200
C55 H56 1.096778
C55 C57 1.396812
C57 C59 1.398513
C57 H58 1.097288
C59 C65 1.434205
C59 O60 1.367029
O60 C61 1.412324
C61 H64 1.113840
C61 H63 1.113564
C61 H62 1.105648
C65 C66 1.509333
C66 C93 1.416348
C66 C67 1.430455
C67 C78 1.405746
C67 C68 1.529509
C68 C73 1.540143
C68 C69 1.537833
C68 H77 1.107330
C69 H70 1.107824
C69 H71 1.109209
C69 H72 1.110164
C73 H75 1.109601
C73 H76 1.110229
C73 H74 1.106779
C78 H79 1.100867
C78 C80 1.405975
C80 C91 1.401836
C80 C81 1.523245
C81 C83 1.535946
C81 C87 1.540312
C81 H82 1.112352
C83 H84 1.109853
C83 H85 1.107627
C83 H86 1.109100
C87 H89 1.110086
C87 H88 1.109775
C87 H90 1.108286
C91 H92 1.102048
C91 C93 1.407903
C93 C94 1.520507
C94 C96 1.538885
C94 H95 1.106550
C94 C100 1.533061
C96 H98 1.106400
C96 H97 1.109554
C96 H99 1.110307
C100 H102 1.110603
C100 H101 1.106415
C100 H103 1.107809
C104 C113 1.540812
C104 C105 1.538236
C104 C109 1.537249
C105 H107 1.105297
C105 H108 1.111543
C105 H106 1.108052
C109 H112 1.111214
C109 H111 1.103258
C109 H110 1.106312
C113 H116 1.111816
C113 H114 1.105590
C113 H115 1.105794

Solvation input

CPCM Dielectric -0.01925881Eh

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 -2689.55540344 Eh
Nuclear Repulsion 9269.55217369 Eh
Electronic Energy -11959.10757713 Eh
One Electron Energy -22212.07898284 Eh
Two Electron Energy 10252.97140571 Eh
Potential Energy -5290.32490753 Eh
Kinetic Energy 2600.76950410 Eh
Virial Ratio 2.03413832
MP2 Energy -2694.01537898 Eh
Dispersion correction -0.112849173 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -121.24088 118.19821 -3.04267
y -11.25866 9.09070 -2.16796
z 10.06945 -9.21021 0.85924
μ [Debye] 9.74415

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2689.55540344 Eh
CPCM Dielectric -0.01925881 Eh
Nuclear Repulsion 9269.55217369 Eh
MP2 Energy -2694.01537898 Eh
Dispersion correction -0.112849173 Eh

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