GENERAL INFO

Title: /3j-brettphos/3j-brettphos-21-t4 3j-brettphos-21-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1080
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 O2 2.019472
Pd1 O4 2.021689
Pd1 P24 2.243920
O2 H3 0.976982
O4 H6 0.978244
H5 C7 1.099400
C7 C8 1.395145
C7 C9 1.433057
C8 C12 1.419187
C8 H19 1.098467
C9 C10 1.394902
C9 H17 1.098868
C10 H18 1.100953
C10 C11 1.423061
C11 C12 1.448702
C11 C16 1.428514
C12 C13 1.426888
C13 H22 1.100924
C13 C14 1.384947
C14 H23 1.100445
C14 C15 1.423718
C15 H20 1.100591
C15 C16 1.385395
C16 H21 1.101207
P24 C42 1.879366
P24 C59 1.868608
P24 C25 1.876218
C25 C26 1.539484
C25 C39 1.540508
C25 H38 1.109550
C26 H36 1.109476
C26 H37 1.110103
C26 C27 1.535505
C27 C30 1.532741
C27 H29 1.114740
C27 H28 1.110747
C30 H32 1.112227
C30 H31 1.110787
C30 C33 1.532959
C33 C39 1.533994
C33 H35 1.110592
C33 H34 1.114976
C39 H40 1.109000
C39 H41 1.109930
C42 H55 1.112354
C42 C43 1.537577
C42 C56 1.541885
C43 H54 1.109050
C43 H53 1.107890
C43 C44 1.534322
C44 H45 1.110854
C44 H46 1.114573
C44 C47 1.533265
C47 H48 1.110716
C47 H49 1.112575
C47 C50 1.533182
C50 H52 1.110526
C50 C56 1.535213
C50 H51 1.114354
C56 H57 1.109318
C56 H58 1.108354
C59 C60 1.431701
C59 C76 1.418260
C60 O71 1.368219
C60 C61 1.400238
C61 H62 1.097256
C61 C63 1.400562
C63 H64 1.097455
C63 C65 1.399510
C65 O66 1.368000
C65 C76 1.429286
O66 C67 1.413362
C67 H69 1.113733
C67 H68 1.105575
C67 H70 1.113378
O71 C72 1.413664
C72 H75 1.112804
C72 H73 1.105786
C72 H74 1.112919
C76 C77 1.503805
C77 C78 1.421855
C77 C104 1.425812
C78 C79 1.527087
C78 C89 1.407854
C79 H84 1.109124
C79 C85 1.542146
C79 C80 1.535573
C80 H82 1.111037
C80 H81 1.110710
C80 H83 1.109823
C85 H87 1.110639
C85 H86 1.109634
C85 H88 1.105474
C89 H90 1.100539
C89 C91 1.404744
C91 C94 1.523682
C91 C92 1.404931
C92 C104 1.408164
C92 H93 1.101609
C94 C100 1.534546
C94 H95 1.112331
C94 C96 1.540557
C96 H98 1.108255
C96 H99 1.110071
C96 H97 1.109841
C100 H101 1.107470
C100 H103 1.109068
C100 H102 1.110026
C104 C105 1.530537
C105 C107 1.537921
C105 H106 1.108260
C105 C111 1.541085
C107 H110 1.107879
C107 H109 1.109891
C107 H108 1.109201
C111 H113 1.109645
C111 H114 1.110298
C111 H112 1.105252

Solvation input

CPCM Dielectric -0.01687175Eh

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 -2515.79959294 Eh
Nuclear Repulsion 8575.62276941 Eh
Electronic Energy -11091.42236235 Eh
One Electron Energy -20580.55534538 Eh
Two Electron Energy 9489.13298303 Eh
Potential Energy -4943.06361896 Eh
Kinetic Energy 2427.26402602 Eh
Virial Ratio 2.03647546
MP2 Energy -2520.03623953 Eh
Dispersion correction -0.107986323 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -94.09001 92.33174 -1.75827
y -16.46907 16.98168 0.51260
z -42.20534 41.43910 -0.76624
μ [Debye] 5.04622

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2515.79959294 Eh
CPCM Dielectric -0.01687175 Eh
Nuclear Repulsion 8575.62276941 Eh
MP2 Energy -2520.03623953 Eh
Dispersion correction -0.107986323 Eh

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