GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-13-t1 3o-tbubrettphos-13-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/829
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 O4 2.087596
Pd1 C9 2.320579
Pd1 C10 2.385971
Pd1 O2 1.987430
Pd1 P28 2.359241
O2 H3 0.978691
O4 B7 1.562324
O4 H6 0.984642
O5 H27 0.972198
O5 B7 1.462942
B7 O8 1.439729
B7 C9 1.646121
O8 H26 0.973215
C9 C11 1.442008
C9 C10 1.416147
C10 C14 1.440337
C10 H21 1.100992
C11 H19 1.100397
C11 C12 1.378779
C12 C13 1.436807
C12 H20 1.102081
C13 C14 1.439590
C13 C18 1.423101
C14 C15 1.420380
C15 C16 1.390512
C15 H24 1.099530
C16 H25 1.100524
C16 C17 1.417598
C17 C18 1.390413
C17 H22 1.100603
C18 H23 1.101332
P28 C29 1.931504
P28 C42 1.946690
P28 C55 1.887097
C29 C30 1.537524
C29 C34 1.542227
C29 C38 1.538541
C30 H32 1.106669
C30 H33 1.102742
C30 H31 1.111141
C34 H35 1.106662
C34 H36 1.111048
C34 H37 1.107653
C38 H41 1.111039
C38 H39 1.108485
C38 H40 1.104673
C42 C51 1.538901
C42 C43 1.538565
C42 C47 1.545928
C43 H44 1.106381
C43 H45 1.111333
C43 H46 1.106863
C47 H50 1.111419
C47 H49 1.105343
C47 H48 1.106968
C51 H52 1.098903
C51 H54 1.110639
C51 H53 1.106014
C55 C56 1.431257
C55 C72 1.426991
C56 C57 1.401059
C56 O67 1.362853
C57 H58 1.096973
C57 C59 1.397951
C59 H60 1.097346
C59 C61 1.399122
C61 C72 1.431367
C61 O62 1.366397
O62 C63 1.412811
C63 H65 1.113743
C63 H66 1.113429
C63 H64 1.105646
O67 C68 1.413375
C68 H71 1.106417
C68 H70 1.112270
C68 H69 1.112799
C72 C73 1.507199
C73 C74 1.433978
C73 C100 1.419788
C74 C75 1.534807
C74 C85 1.406159
C75 H80 1.109025
C75 C81 1.539260
C75 C76 1.542342
C76 H77 1.109446
C76 H79 1.109734
C76 H78 1.103606
C81 H84 1.109930
C81 H83 1.108651
C81 H82 1.106937
C85 C87 1.408263
C85 H86 1.099725
C87 C90 1.524318
C87 C88 1.401246
C88 H89 1.099925
C88 C100 1.409899
C90 C96 1.541835
C90 H91 1.113050
C90 C92 1.533079
C92 H95 1.108648
C92 H93 1.108723
C92 H94 1.110233
C96 H98 1.109698
C96 H99 1.108612
C96 H97 1.109870
C100 C101 1.525456
C101 C103 1.541041
C101 C107 1.536072
C101 H102 1.107818
C103 H105 1.109627
C103 H106 1.110245
C103 H104 1.104982
C107 H109 1.109680
C107 H110 1.108381
C107 H108 1.109453

Solvation input

CPCM Dielectric -0.01789691Eh

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 -2537.05218443 Eh
Nuclear Repulsion 8585.33893754 Eh
Electronic Energy -11122.39112197 Eh
One Electron Energy -20633.88039547 Eh
Two Electron Energy 9511.48927350 Eh
Potential Energy -4985.75744636 Eh
Kinetic Energy 2448.70526193 Eh
Virial Ratio 2.03607903
MP2 Energy -2541.26372958 Eh
Dispersion correction -0.108710821 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 70.68386 -67.77312 2.91074
y 81.94381 -81.05727 0.88654
z -32.12893 31.05732 -1.07161
μ [Debye] 8.19970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.05218443 Eh
CPCM Dielectric -0.01789691 Eh
Nuclear Repulsion 8585.33893754 Eh
MP2 Energy -2541.26372958 Eh
Dispersion correction -0.108710821 Eh

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