GENERAL INFO

Title: /3s-brettphos/3s-brettphos-10-ts-c3-c4/3s-brettphos-10-ts-c3-c4-orcasp 3s-brettphos-10-ts-c3-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3906
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 P24 2.256143
Pd1 O4 2.131027
Pd1 H6 1.910487
Pd1 C7 2.213275
Pd1 O2 2.018316
O2 H3 0.978348
O4 H5 0.980843
H6 C7 1.300358
C7 C8 1.397383
C7 C9 1.436403
C8 C12 1.425918
C8 H19 1.100689
C9 C10 1.384021
C9 H17 1.101376
C10 H18 1.101750
C10 C11 1.428672
C11 C12 1.444362
C11 C16 1.424268
C12 C13 1.427195
C13 H22 1.100271
C13 C14 1.387299
C14 C15 1.421185
C14 H23 1.100559
C15 C16 1.388222
C15 H20 1.100663
C16 H21 1.101379
P24 C25 1.887570
P24 C42 1.885208
P24 C59 1.872401
C25 C39 1.538882
C25 C26 1.539568
C25 H38 1.111492
C26 H37 1.109745
C26 C27 1.536640
C26 H36 1.108522
C27 C30 1.532115
C27 H29 1.111636
C27 H28 1.110734
C30 C33 1.531299
C30 H32 1.113847
C30 H31 1.110392
C33 C39 1.535721
C33 H35 1.109909
C33 H34 1.111634
C39 H40 1.112353
C39 H41 1.105773
C42 H55 1.111669
C42 C43 1.541941
C42 C56 1.545857
C43 H54 1.108970
C43 H53 1.104578
C43 C44 1.534144
C44 H45 1.110809
C44 H46 1.115497
C44 C47 1.533458
C47 H49 1.112653
C47 C50 1.532891
C47 H48 1.110836
C50 H52 1.110613
C50 C56 1.535614
C50 H51 1.114286
C56 H57 1.111615
C56 H58 1.106178
C59 C76 1.423520
C59 C60 1.429700
C60 O71 1.365157
C60 C61 1.401403
C61 H62 1.097289
C61 C63 1.398960
C63 C65 1.400129
C63 H64 1.097428
C65 C76 1.427498
C65 O66 1.369378
O66 C67 1.413500
C67 H68 1.113390
C67 H70 1.105576
C67 H69 1.113617
O71 C72 1.411814
C72 H73 1.106040
C72 H74 1.113278
C72 H75 1.112935
C76 C77 1.507782
C77 C104 1.425028
C77 C78 1.429779
C78 C79 1.528848
C78 C89 1.407164
C79 C80 1.540987
C79 C85 1.537864
C79 H84 1.108316
C80 H82 1.101963
C80 H81 1.109608
C80 H83 1.110899
C85 H88 1.106212
C85 H86 1.108557
C85 H87 1.110864
C89 C91 1.405524
C89 H90 1.100284
C91 C94 1.521552
C91 C92 1.401542
C92 C104 1.408139
C92 H93 1.101406
C94 C96 1.539740
C94 H95 1.112521
C94 C100 1.536557
C96 H97 1.110225
C96 H99 1.108193
C96 H98 1.109559
C100 H103 1.109708
C100 H101 1.109290
C100 H102 1.108396
C104 C105 1.530229
C105 H106 1.109107
C105 C111 1.534720
C105 C107 1.542453
C107 H108 1.104304
C107 H110 1.110201
C107 H109 1.109794
C111 H112 1.106258
C111 H114 1.109474
C111 H113 1.108770

Solvation input

CPCM Dielectric -0.01831807Eh

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 -2515.74844299 Eh
Nuclear Repulsion 8634.30858988 Eh
Electronic Energy -11150.05703287 Eh
One Electron Energy -20696.01211390 Eh
Two Electron Energy 9545.95508103 Eh
Potential Energy -4942.94805962 Eh
Kinetic Energy 2427.19961663 Eh
Virial Ratio 2.03648189
MP2 Energy -2519.99632047 Eh
Dispersion correction -0.109303298 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -47.13219 46.65358 -0.47860
y -44.54530 43.85730 -0.68800
z -114.14838 110.64288 -3.50550
μ [Debye] 9.16139

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2515.74844299 Eh
CPCM Dielectric -0.01831807 Eh
Nuclear Repulsion 8634.30858988 Eh
MP2 Energy -2519.99632047 Eh
Dispersion correction -0.109303298 Eh

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