GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-14-ts-t1-t2 3n-tbuxphos-14-ts-t1-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/883
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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 C9 2.157667
Pd1 O2 1.988711
Pd1 O4 2.099142
Pd1 P28 2.371414
O2 H3 0.978301
O4 H6 0.987478
O4 B7 1.493765
O5 H27 0.972672
O5 B7 1.416834
B7 O8 1.415094
B7 C9 1.929563
O8 H26 0.971796
C9 C11 1.438925
C9 C10 1.403158
C10 C14 1.422690
C10 H21 1.099677
C11 H19 1.100781
C11 C12 1.384214
C12 C13 1.430207
C12 H20 1.101876
C13 C14 1.443359
C13 C18 1.423596
C14 C15 1.426690
C15 C16 1.386938
C15 H24 1.101532
C16 C17 1.421572
C16 H25 1.100492
C17 C18 1.389020
C17 H22 1.100760
C18 H23 1.101363
P28 C42 1.936544
P28 C55 1.867947
P28 C29 1.933459
C29 C30 1.539994
C29 C38 1.541343
C29 C34 1.538974
C30 H33 1.105716
C30 H31 1.108880
C30 H32 1.111177
C34 H37 1.105831
C34 H36 1.104869
C34 H35 1.111007
C38 H40 1.110946
C38 H39 1.108075
C38 H41 1.107926
C42 C47 1.538225
C42 C51 1.542644
C42 C43 1.536627
C43 H44 1.106218
C43 H45 1.111125
C43 H46 1.106196
C47 H50 1.110802
C47 H49 1.107561
C47 H48 1.105888
C51 H52 1.105469
C51 H54 1.110639
C51 H53 1.108073
C55 C101 1.416405
C55 C56 1.426752
C56 C57 1.503898
C56 C95 1.416201
C57 C58 1.425970
C57 C84 1.420630
C58 C74 1.529577
C58 C59 1.411082
C59 C60 1.405525
C59 H73 1.098502
C60 C61 1.523186
C60 C71 1.404983
C61 C67 1.532247
C61 H66 1.113939
C61 C62 1.540726
C62 H63 1.108595
C62 H65 1.109443
C62 H64 1.109956
C67 H69 1.107673
C67 H70 1.108628
C67 H68 1.110392
C71 H72 1.101595
C71 C84 1.405484
C74 C75 1.537846
C74 H79 1.108477
C74 C80 1.541159
C75 H76 1.109406
C75 H77 1.106556
C75 H78 1.108729
C80 H83 1.109815
C80 H82 1.109481
C80 H81 1.106490
C84 C85 1.522247
C85 C90 1.535114
C85 H94 1.107310
C85 C86 1.540289
C86 H88 1.109487
C86 H87 1.108347
C86 H89 1.110124
C90 H93 1.109909
C90 H91 1.109088
C90 H92 1.109003
C95 C97 1.398312
C95 H96 1.100254
C97 H98 1.100468
C97 C99 1.400218
C99 H100 1.100355
C99 C101 1.399538
C101 H102 1.094649

Solvation input

CPCM Dielectric -0.01775222Eh

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 -2308.60189872 Eh
Nuclear Repulsion 7310.56984043 Eh
Electronic Energy -9619.17173915 Eh
One Electron Energy -17772.38308737 Eh
Two Electron Energy 8153.21134822 Eh
Potential Energy -4529.59949466 Eh
Kinetic Energy 2220.99759594 Eh
Virial Ratio 2.03944367
MP2 Energy -2312.43695828 Eh
Dispersion correction -0.099534531 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 43.77877 -41.81415 1.96462
y 82.23828 -82.08726 0.15102
z -41.18147 40.47049 -0.71098
μ [Debye] 5.32448

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.60189872 Eh
CPCM Dielectric -0.01775222 Eh
Nuclear Repulsion 7310.56984043 Eh
MP2 Energy -2312.43695828 Eh
Dispersion correction -0.099534531 Eh

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