GENERAL INFO

Title: /3s-brettphos/3s-brettphos-19-t3/3s-brettphos-19-t3-orcasp 3s-brettphos-19-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3888
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 2.198595
Pd1 C7 2.006449
Pd1 O2 1.997983
Pd1 P24 2.428665
O2 H3 0.977627
O4 H6 0.982839
O4 H5 0.995291
C7 C8 1.395821
C7 C9 1.433811
C8 H19 1.101387
C8 C12 1.427462
C9 H17 1.103980
C9 C10 1.390620
C10 H18 1.102390
C10 C11 1.424849
C11 C16 1.426092
C11 C12 1.443679
C12 C13 1.427508
C13 H22 1.101748
C13 C14 1.386940
C14 C15 1.422340
C14 H23 1.100866
C15 H20 1.100642
C15 C16 1.387102
C16 H21 1.101700
P24 C25 1.888610
P24 C42 1.883415
P24 C59 1.874400
C25 C39 1.542284
C25 C26 1.536790
C25 H38 1.111592
C26 C27 1.535208
C26 H36 1.107844
C26 H37 1.110316
C27 H29 1.113832
C27 C30 1.533528
C27 H28 1.110980
C30 C33 1.533280
C30 H31 1.110587
C30 H32 1.113416
C33 C39 1.534944
C33 H34 1.113828
C33 H35 1.110436
C39 H40 1.111081
C39 H41 1.107815
C42 C43 1.540590
C42 C56 1.539978
C42 H55 1.108864
C43 H53 1.109710
C43 C44 1.536063
C43 H54 1.110822
C44 H45 1.110724
C44 C47 1.532702
C44 H46 1.114872
C47 H48 1.110873
C47 C50 1.532924
C47 H49 1.112161
C50 H51 1.114827
C50 H52 1.110818
C50 C56 1.534248
C56 H58 1.110561
C56 H57 1.108993
C59 C76 1.418206
C59 C60 1.430094
C60 C61 1.401552
C60 O71 1.367874
C61 H62 1.097465
C61 C63 1.401689
C63 H64 1.097516
C63 C65 1.399957
C65 C76 1.426597
C65 O66 1.369646
O66 C67 1.413946
C67 H69 1.113686
C67 H70 1.113214
C67 H68 1.105641
O71 C72 1.413391
C72 H74 1.105808
C72 H75 1.112997
C72 H73 1.113089
C76 C77 1.503196
C77 C104 1.419536
C77 C78 1.426897
C78 C89 1.409010
C78 C79 1.529169
C79 C80 1.540913
C79 H84 1.108763
C79 C85 1.537939
C80 H82 1.105069
C80 H83 1.110252
C80 H81 1.109500
C85 H86 1.107552
C85 H88 1.109828
C85 H87 1.108781
C89 C91 1.410878
C89 H90 1.102044
C91 C94 1.524596
C91 C92 1.401499
C92 C104 1.410330
C92 H93 1.097763
C94 H95 1.114265
C94 C100 1.542167
C94 C96 1.531395
C96 H97 1.108784
C96 H98 1.108157
C96 H99 1.108471
C100 H103 1.109005
C100 H101 1.109365
C100 H102 1.108147
C104 C105 1.525343
C105 C111 1.534217
C105 C107 1.542550
C105 H106 1.109026
C107 H110 1.110492
C107 H108 1.105786
C107 H109 1.109593
C111 H112 1.110902
C111 H113 1.110727
C111 H114 1.109436

Solvation input

CPCM Dielectric -0.01673543Eh

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 -2515.80233558 Eh
Nuclear Repulsion 8486.38706335 Eh
Electronic Energy -11002.18939893 Eh
One Electron Energy -20401.02342873 Eh
Two Electron Energy 9398.83402981 Eh
Potential Energy -4943.07846050 Eh
Kinetic Energy 2427.27612492 Eh
Virial Ratio 2.03647142
MP2 Energy -2520.03823091 Eh
Dispersion correction -0.107273151 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 71.18237 -68.50662 2.67575
y 79.91094 -77.81856 2.09238
z 0.75015 0.68971 1.43986
μ [Debye] 9.37743

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2515.80233558 Eh
CPCM Dielectric -0.01673543 Eh
Nuclear Repulsion 8486.38706335 Eh
MP2 Energy -2520.03823091 Eh
Dispersion correction -0.107273151 Eh

Report data Creative Commons License
This HTML file Creative Commons License