GENERAL INFO

Title: /3s-brettphos/3s-brettphos-12-ts-rxt-t1/3s-brettphos-12-ts-rxt-t1-orcasp 3s-brettphos-12-ts-rxt-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3902
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
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 2.057060
Pd1 O2 1.983030
Pd1 P28 2.237857
O2 H3 0.979362
O4 B7 1.580326
O4 H6 0.983993
O5 H26 0.973646
O5 B7 1.439140
B7 O8 1.474811
B7 C9 1.627059
O8 H27 0.972376
C9 C10 1.391159
C9 C11 1.429009
C10 H21 1.118465
C10 C14 1.423896
C11 C12 1.387751
C11 H19 1.101446
C12 H20 1.102284
C12 C13 1.426795
C13 C14 1.444278
C13 C18 1.426193
C14 C15 1.426151
C15 H24 1.101049
C15 C16 1.387542
C16 H25 1.100843
C16 C17 1.422423
C17 H22 1.100838
C17 C18 1.387748
C18 H23 1.101768
P28 C29 1.876526
P28 C46 1.876639
P28 C63 1.869079
C29 H42 1.111709
C29 C43 1.540527
C29 C30 1.539335
C30 C31 1.533972
C30 H41 1.109480
C30 H40 1.108785
C31 H32 1.110640
C31 C34 1.532479
C31 H33 1.114169
C34 H36 1.113239
C34 H35 1.110345
C34 C37 1.532282
C37 H38 1.114535
C37 C43 1.535505
C37 H39 1.109951
C43 H44 1.110631
C43 H45 1.107944
C46 H59 1.109896
C46 C60 1.539375
C46 C47 1.537457
C47 H58 1.108434
C47 C48 1.536300
C47 H57 1.108165
C48 H50 1.114073
C48 H49 1.110299
C48 C51 1.532383
C51 C54 1.532583
C51 H52 1.110362
C51 H53 1.112555
C54 H56 1.110202
C54 H55 1.114456
C54 C60 1.534308
C60 H61 1.109273
C60 H62 1.109387
C63 C80 1.418257
C63 C64 1.432355
C64 O75 1.369269
C64 C65 1.400214
C65 H66 1.097228
C65 C67 1.400507
C67 H68 1.097452
C67 C69 1.399868
C69 O70 1.365629
C69 C80 1.429035
O70 C71 1.414198
C71 H72 1.113578
C71 H74 1.105399
C71 H73 1.113194
O75 C76 1.415112
C76 H78 1.112403
C76 H79 1.105705
C76 H77 1.112737
C80 C81 1.502023
C81 C108 1.422720
C81 C82 1.424800
C82 C83 1.530472
C82 C93 1.410454
C83 C89 1.539250
C83 C84 1.541219
C83 H88 1.108491
C84 H86 1.104777
C84 H85 1.109586
C84 H87 1.110007
C89 H91 1.106890
C89 H90 1.109613
C89 H92 1.109223
C93 H94 1.098096
C93 C95 1.404782
C95 C98 1.522553
C95 C96 1.406399
C96 H97 1.100737
C96 C108 1.404847
C98 H99 1.111137
C98 C100 1.530428
C98 C104 1.540885
C100 H102 1.108474
C100 H101 1.110721
C100 H103 1.107038
C104 H107 1.109324
C104 H106 1.110356
C104 H105 1.107818
C108 C109 1.525679
C109 C111 1.541943
C109 C115 1.534339
C109 H110 1.108617
C111 H114 1.110264
C111 H113 1.109745
C111 H112 1.105644
C115 H118 1.109731
C115 H117 1.109538
C115 H116 1.106545

Solvation input

CPCM Dielectric -0.01878122Eh

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 -2691.43140214 Eh
Nuclear Repulsion 9447.58534694 Eh
Electronic Energy -12139.01674909 Eh
One Electron Energy -22562.92176664 Eh
Two Electron Energy 10423.90501755 Eh
Potential Energy -5293.92518565 Eh
Kinetic Energy 2602.49378350 Eh
Virial Ratio 2.03417400
MP2 Energy -2695.92027427 Eh
Dispersion correction -0.113682577 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.98146 21.02454 -3.95692
y 111.72346 -109.65943 2.06403
z -0.55832 1.30171 0.74339
μ [Debye] 11.50007

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2691.43140214 Eh
CPCM Dielectric -0.01878122 Eh
Nuclear Repulsion 9447.58534694 Eh
MP2 Energy -2695.92027427 Eh
Dispersion correction -0.113682577 Eh

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