GENERAL INFO

Title: /3j-brettphos/3j-brettphos-20-ts-t3-t4 3j-brettphos-20-ts-t3-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1081
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H63O4PPd
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 2.131909
Pd1 H5 1.939835
Pd1 P24 2.301086
Pd1 C7 2.201967
Pd1 O2 1.994734
O2 H3 0.978683
O4 H5 1.277187
O4 H6 0.977985
H5 C7 1.397906
C7 C9 1.434800
C7 C8 1.398983
C8 C12 1.425160
C8 H19 1.103408
C9 C10 1.385918
C9 H17 1.102310
C10 C11 1.428132
C10 H18 1.102026
C11 C16 1.425088
C11 C12 1.444651
C12 C13 1.426717
C13 H22 1.101504
C13 C14 1.386669
C14 H23 1.100621
C14 C15 1.421819
C15 H20 1.100746
C15 C16 1.387753
C16 H21 1.101429
P24 C25 1.873970
P24 C42 1.883988
P24 C59 1.857042
C25 C26 1.536074
C25 H38 1.106574
C25 C39 1.540906
C26 H37 1.111884
C26 C27 1.534271
C26 H36 1.105021
C27 C30 1.532372
C27 H28 1.110834
C27 H29 1.110190
C30 H31 1.110673
C30 H32 1.113687
C30 C33 1.533432
C33 H34 1.113126
C33 C39 1.535318
C33 H35 1.110429
C39 H41 1.111027
C39 H40 1.114229
C42 H55 1.113443
C42 C56 1.538323
C42 C43 1.538251
C43 C44 1.535783
C43 H53 1.109342
C43 H54 1.109820
C44 H46 1.113949
C44 H45 1.110619
C44 C47 1.534114
C47 H49 1.113424
C47 H48 1.110593
C47 C50 1.534152
C50 C56 1.535539
C50 H52 1.110397
C50 H51 1.114132
C56 H57 1.106979
C56 H58 1.108295
C59 C60 1.424660
C59 C76 1.420450
C60 O71 1.366371
C60 C61 1.397936
C61 H62 1.098119
C61 C63 1.397792
C63 H64 1.097509
C63 C65 1.402021
C65 C76 1.426001
C65 O66 1.371804
O66 C67 1.412793
C67 H69 1.105847
C67 H68 1.113838
C67 H70 1.113479
O71 C72 1.425339
C72 H74 1.110089
C72 H75 1.106966
C72 H73 1.112237
C76 C77 1.501677
C77 C78 1.423513
C77 C104 1.420868
C78 C89 1.405360
C78 C79 1.525819
C79 C80 1.539883
C79 C85 1.535838
C79 H84 1.110953
C80 H82 1.109653
C80 H83 1.107096
C80 H81 1.111108
C85 H88 1.108762
C85 H86 1.108821
C85 H87 1.110459
C89 H90 1.101288
C89 C91 1.405934
C91 C92 1.404035
C91 C94 1.522466
C92 H93 1.101519
C92 C104 1.408349
C94 C100 1.537728
C94 H95 1.112229
C94 C96 1.538930
C96 H97 1.110010
C96 H98 1.109555
C96 H99 1.108642
C100 H103 1.109551
C100 H101 1.108256
C100 H102 1.109813
C104 C105 1.529591
C105 C107 1.541631
C105 C111 1.537679
C105 H106 1.111303
C107 H108 1.109627
C107 H109 1.110330
C107 H110 1.104325
C111 H113 1.107310
C111 H112 1.109458
C111 H114 1.108900

Solvation input

CPCM Dielectric -0.01760874Eh

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
P 2.1200

Total SCF energy

Value Units
Total Energy -2515.75760047 Eh
Nuclear Repulsion 8317.49897308 Eh
Electronic Energy -10833.25657355 Eh
One Electron Energy -20062.46130949 Eh
Two Electron Energy 9229.20473594 Eh
Potential Energy -4942.93410983 Eh
Kinetic Energy 2427.17650936 Eh
Virial Ratio 2.03649553
MP2 Energy -2519.9949326 Eh
Dispersion correction -0.104067062 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 186.06991 -185.05628 1.01363
y -37.98931 37.69934 -0.28997
z -5.52432 5.02694 -0.49738
μ [Debye] 2.96304

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2515.75760047 Eh
CPCM Dielectric -0.01760874 Eh
Nuclear Repulsion 8317.49897308 Eh
MP2 Energy -2519.9949326 Eh
Dispersion correction -0.104067062 Eh

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