GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-17-ts-t2-t3 3o-tbubrettphos-17-ts-t2-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/825
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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 P31 2.475331
Pd1 O2 1.996532
Pd1 C12 1.998586
O2 H3 0.978833
O4 H6 0.994335
O4 H5 0.991132
O7 B9 1.368544
O7 H8 0.987531
B9 O10 1.390065
B9 O11 1.376551
O10 H29 0.976204
O11 H30 0.973915
C12 C14 1.430254
C12 C13 1.393403
C13 C17 1.428282
C13 H24 1.102846
C14 C15 1.389402
C14 H22 1.101973
C15 H23 1.102314
C15 C16 1.426011
C16 C17 1.443898
C16 C21 1.425720
C17 C18 1.428777
C18 C19 1.388343
C18 H27 1.101438
C19 H28 1.100888
C19 C20 1.421842
C20 H25 1.100596
C20 C21 1.387718
C21 H26 1.101649
P31 C45 1.937024
P31 C32 1.965210
P31 C58 1.879230
C32 C41 1.538172
C32 C37 1.539677
C32 C33 1.536407
C33 H34 1.104741
C33 H35 1.111237
C33 H36 1.104857
C37 H38 1.110725
C37 H39 1.102422
C37 H40 1.107042
C41 H43 1.111460
C41 H42 1.105527
C41 H44 1.107709
C45 C46 1.537719
C45 C54 1.546242
C45 C50 1.535452
C46 H48 1.107833
C46 H47 1.110900
C46 H49 1.101706
C50 H51 1.102955
C50 H53 1.102395
C50 H52 1.111366
C54 H55 1.107020
C54 H57 1.110305
C54 H56 1.110778
C58 C75 1.417859
C58 C59 1.437564
C59 O70 1.370243
C59 C60 1.397492
C60 H61 1.097003
C60 C62 1.399302
C62 C64 1.397376
C62 H63 1.097350
C64 O65 1.370936
C64 C75 1.430815
O65 C66 1.411760
C66 H67 1.113967
C66 H68 1.113868
C66 H69 1.105761
O70 C71 1.414859
C71 H74 1.113119
C71 H72 1.112275
C71 H73 1.106184
C75 C76 1.501020
C76 C77 1.427557
C76 C103 1.419559
C77 C88 1.405800
C77 C78 1.532655
C78 C79 1.541674
C78 H83 1.111609
C78 C84 1.538292
C79 H82 1.102750
C79 H81 1.109357
C79 H80 1.110461
C84 H85 1.106595
C84 H87 1.110460
C84 H86 1.108515
C88 H89 1.100030
C88 C90 1.406030
C90 C91 1.402094
C90 C93 1.521836
C91 C103 1.407702
C91 H92 1.101199
C93 C95 1.539076
C93 C99 1.537007
C93 H94 1.112303
C95 H96 1.109775
C95 H98 1.109968
C95 H97 1.108603
C99 H100 1.109756
C99 H101 1.109490
C99 H102 1.108355
C103 C104 1.526933
C104 C110 1.536928
C104 H105 1.110230
C104 C106 1.540341
C106 H109 1.110320
C106 H107 1.104725
C106 H108 1.109809
C110 H111 1.107173
C110 H112 1.108937
C110 H113 1.109462

Solvation input

CPCM Dielectric -0.01874008Eh

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 -2613.29909028 Eh
Nuclear Repulsion 8369.36054758 Eh
Electronic Energy -10982.65963786 Eh
One Electron Energy -20305.64286397 Eh
Two Electron Energy 9322.98322611 Eh
Potential Energy -5138.10890867 Eh
Kinetic Energy 2524.80981839 Eh
Virial Ratio 2.03504790
MP2 Energy -2617.61984814 Eh
Dispersion correction -0.103184036 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 186.43165 -185.84656 0.58509
y 10.62412 -11.81593 -1.19181
z -8.28453 8.68582 0.40130
μ [Debye] 3.52548

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.29909028 Eh
CPCM Dielectric -0.01874008 Eh
Nuclear Repulsion 8369.36054758 Eh
MP2 Energy -2617.61984814 Eh
Dispersion correction -0.103184036 Eh

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