GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-21-t4/3aa-adbrettphos-21-t4-orcasp 3aa-adbrettphos-21-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5108
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C53H71O4PPd
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 C8 2.337976
Pd1 P24 2.313623
Pd1 O4 2.035538
Pd1 C7 2.322204
Pd1 O2 2.031292
O2 H3 0.976889
O4 H6 0.976231
H5 C7 1.099495
C7 C8 1.413057
C7 C9 1.435999
C8 H19 1.100009
C8 C12 1.439283
C9 H17 1.100486
C9 C10 1.381368
C10 H18 1.101706
C10 C11 1.436943
C11 C16 1.420599
C11 C12 1.438361
C12 C13 1.419333
C13 C14 1.391366
C13 H22 1.101401
C14 H23 1.100711
C14 C15 1.417042
C15 C16 1.390804
C15 H20 1.100534
C16 H21 1.101319
P24 C25 1.925034
P24 C50 1.930169
P24 C75 1.891724
C25 C44 1.558660
C25 C26 1.543608
C25 C47 1.541581
C26 C29 1.540221
C26 H27 1.107551
C26 H28 1.099535
C29 C31 1.536157
C29 H30 1.111756
C29 C41 1.539062
C31 C33 1.537241
C31 H40 1.111768
C31 H32 1.111650
C33 C44 1.542296
C33 H34 1.110995
C33 C35 1.540273
C35 C36 1.538898
C35 H38 1.111810
C35 H39 1.111513
C36 H37 1.111321
C36 C47 1.544434
C36 C41 1.538497
C41 H43 1.111979
C41 H42 1.108905
C44 H46 1.102136
C44 H45 1.108439
C47 H49 1.108598
C47 H48 1.105293
C50 C72 1.550743
C50 C69 1.548859
C50 C51 1.544080
C51 C54 1.544551
C51 H53 1.109060
C51 H52 1.104855
C54 H55 1.111483
C54 C66 1.538659
C54 C56 1.540048
C56 H65 1.111459
C56 H57 1.111762
C56 C58 1.540336
C58 C69 1.541504
C58 H59 1.110805
C58 C60 1.536789
C60 H64 1.111530
C60 C61 1.536931
C60 H63 1.111222
C61 C72 1.541687
C61 H62 1.111149
C61 C66 1.539938
C66 H68 1.111434
C66 H67 1.111347
C69 H71 1.110226
C69 H70 1.106216
C72 H73 1.105015
C72 H74 1.108549
C75 C76 1.437816
C75 C92 1.427788
C76 C77 1.400197
C76 O87 1.364150
C77 H78 1.097404
C77 C79 1.395191
C79 C81 1.398455
C79 H80 1.097321
C81 C92 1.431460
C81 O82 1.370808
O82 C83 1.412055
C83 H84 1.113670
C83 H85 1.105928
C83 H86 1.113866
O87 C88 1.417285
C88 H89 1.105231
C88 H90 1.113042
C88 H91 1.109914
C92 C93 1.507958
C93 C94 1.430165
C93 C120 1.421563
C94 C95 1.533052
C94 C105 1.406828
C95 C96 1.541295
C95 C101 1.537453
C95 H100 1.111523
C96 H97 1.110518
C96 H99 1.103710
C96 H98 1.109271
C101 H103 1.106643
C101 H102 1.110329
C101 H104 1.108956
C105 C107 1.404583
C105 H106 1.100820
C107 C108 1.403214
C107 C110 1.522580
C108 H109 1.101260
C108 C120 1.407247
C110 C116 1.537243
C110 C112 1.539064
C110 H111 1.112185
C112 H115 1.109721
C112 H113 1.108304
C112 H114 1.110034
C116 H117 1.107972
C116 H118 1.109887
C116 H119 1.109372
C120 C121 1.527264
C121 C127 1.538752
C121 H122 1.107512
C121 C123 1.540861
C123 H126 1.110181
C123 H124 1.104522
C123 H125 1.109846
C127 H128 1.106392
C127 H130 1.109632
C127 H129 1.109282

Solvation input

CPCM Dielectric -0.01837056Eh

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 -2824.46623489 Eh
Nuclear Repulsion 10823.94930329 Eh
Electronic Energy -13648.41553818 Eh
One Electron Energy -25486.61556284 Eh
Two Electron Energy 11838.20002467 Eh
Potential Energy -5559.07313960 Eh
Kinetic Energy 2734.60690471 Eh
Virial Ratio 2.03286005
MP2 Energy -2829.30840513 Eh
Dispersion correction -0.129970340 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 228.72799 -228.12286 0.60514
y -47.34847 46.82790 -0.52057
z -13.87846 12.45508 -1.42338
μ [Debye] 4.14803

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2824.46623489 Eh
CPCM Dielectric -0.01837056 Eh
Nuclear Repulsion 10823.94930329 Eh
MP2 Energy -2829.30840513 Eh
Dispersion correction -0.129970340 Eh

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