GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-01-rxt 3o-tbubrettphos-01-rxt-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/841
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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 2.159492
Pd1 O8 2.143125
Pd1 O2 1.997277
Pd1 P28 2.284033
O2 H3 0.980301
O4 B7 1.550101
O4 H6 0.980368
O5 H26 0.971095
O5 B7 1.438393
B7 O8 1.547603
B7 C9 1.607689
O8 H27 0.986494
C9 C11 1.431827
C9 C10 1.392659
C10 C14 1.426264
C10 H21 1.102041
C11 H19 1.102654
C11 C12 1.385938
C12 H20 1.102273
C12 C13 1.426554
C13 C14 1.443510
C13 C18 1.425810
C14 C15 1.426515
C15 H24 1.101656
C15 C16 1.387287
C16 C17 1.421802
C16 H25 1.100885
C17 H22 1.100898
C17 C18 1.387544
C18 H23 1.101838
P28 C29 1.942264
P28 C42 1.928004
P28 C55 1.887649
C29 C34 1.537309
C29 C38 1.537448
C29 C30 1.544750
C30 H32 1.110692
C30 H33 1.103323
C30 H31 1.106563
C34 H35 1.106302
C34 H37 1.099330
C34 H36 1.110600
C38 H41 1.107114
C38 H39 1.110766
C38 H40 1.106048
C42 C51 1.541817
C42 C43 1.539364
C42 C47 1.537519
C43 H46 1.104202
C43 H45 1.110968
C43 H44 1.108707
C47 H49 1.111080
C47 H48 1.106477
C47 H50 1.103031
C51 H54 1.106999
C51 H53 1.107473
C51 H52 1.110946
C55 C72 1.426820
C55 C56 1.429689
C56 O67 1.362474
C56 C57 1.401537
C57 C59 1.398176
C57 H58 1.097038
C59 H60 1.097322
C59 C61 1.399716
C61 C72 1.429013
C61 O62 1.367517
O62 C63 1.414099
C63 H66 1.105574
C63 H64 1.113634
C63 H65 1.113104
O67 C68 1.413754
C68 H69 1.112244
C68 H70 1.106344
C68 H71 1.112705
C72 C73 1.506214
C73 C100 1.421998
C73 C74 1.430306
C74 C85 1.408544
C74 C75 1.531882
C75 C76 1.541828
C75 H80 1.108319
C75 C81 1.537900
C76 H77 1.109421
C76 H78 1.104879
C76 H79 1.110066
C81 H82 1.108776
C81 H83 1.109412
C81 H84 1.106763
C85 H86 1.100594
C85 C87 1.406549
C87 C90 1.521780
C87 C88 1.403793
C88 H89 1.100799
C88 C100 1.408814
C90 C92 1.539965
C90 C96 1.535627
C90 H91 1.110898
C92 H95 1.109603
C92 H93 1.108570
C92 H94 1.110148
C96 H97 1.107841
C96 H99 1.109314
C96 H98 1.110091
C100 C101 1.525337
C101 C103 1.542453
C101 C107 1.535605
C101 H102 1.108307
C103 H106 1.110308
C103 H104 1.104635
C103 H105 1.109615
C107 H109 1.109374
C107 H108 1.109221
C107 H110 1.110390

Solvation input

CPCM Dielectric -0.01836961Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2537.06627708 Eh
Nuclear Repulsion 8342.34225003 Eh
Electronic Energy -10879.40852712 Eh
One Electron Energy -20147.20431467 Eh
Two Electron Energy 9267.79578755 Eh
Potential Energy -4985.69863011 Eh
Kinetic Energy 2448.63235302 Eh
Virial Ratio 2.03611564
MP2 Energy -2541.26662984 Eh
Dispersion correction -0.105115605 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 65.17291 -61.80448 3.36844
y 12.48910 -13.70822 -1.21911
z 65.89289 -63.58907 2.30381
μ [Debye] 10.82584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.06627708 Eh
CPCM Dielectric -0.01836961 Eh
Nuclear Repulsion 8342.34225003 Eh
MP2 Energy -2541.26662984 Eh
Dispersion correction -0.105115605 Eh

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