GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-15-t2 3n-tbuxphos-15-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/882
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 2.007182
Pd1 O4 2.191299
Pd1 O2 1.993054
Pd1 P28 2.497714
O2 H3 0.977456
O4 B7 1.395302
O4 H6 0.990046
O5 H27 0.973678
O5 B7 1.374807
B7 O8 1.359582
O8 H26 0.984529
C9 C11 1.433818
C9 C10 1.393714
C10 H21 1.100022
C10 C14 1.427087
C11 C12 1.390736
C11 H19 1.101649
C12 H20 1.102175
C12 C13 1.424347
C13 C18 1.426186
C13 C14 1.443828
C14 C15 1.427585
C15 H24 1.101232
C15 C16 1.386654
C16 H25 1.100869
C16 C17 1.422332
C17 C18 1.386897
C17 H22 1.100622
C18 H23 1.101584
P28 C29 1.935715
P28 C42 1.935129
P28 C55 1.873231
C29 C30 1.541633
C29 C38 1.541848
C29 C34 1.538990
C30 H32 1.111464
C30 H33 1.107244
C30 H31 1.109639
C34 H36 1.105162
C34 H37 1.105731
C34 H35 1.111197
C38 H40 1.111168
C38 H39 1.108327
C38 H41 1.107732
C42 C47 1.537281
C42 C51 1.543041
C42 C43 1.535654
C43 H44 1.106646
C43 H45 1.111551
C43 H46 1.106316
C47 H50 1.111001
C47 H49 1.107350
C47 H48 1.105041
C51 H52 1.105886
C51 H54 1.111402
C51 H53 1.107283
C55 C56 1.427061
C55 C101 1.415700
C56 C57 1.502843
C56 C95 1.414986
C57 C58 1.430101
C57 C84 1.419872
C58 C74 1.530468
C58 C59 1.409968
C59 H73 1.099967
C59 C60 1.407926
C60 C61 1.521732
C60 C71 1.403131
C61 C67 1.538162
C61 C62 1.538868
C61 H66 1.112752
C62 H63 1.108303
C62 H65 1.109315
C62 H64 1.109921
C67 H68 1.108911
C67 H69 1.107474
C67 H70 1.108976
C71 C84 1.409565
C71 H72 1.100765
C74 C75 1.536807
C74 H79 1.108459
C74 C80 1.541625
C75 H77 1.105651
C75 H78 1.108713
C75 H76 1.109370
C80 H81 1.105922
C80 H82 1.109395
C80 H83 1.109847
C84 C85 1.523600
C85 H94 1.108035
C85 C86 1.541726
C85 C90 1.533260
C86 H87 1.107760
C86 H88 1.109302
C86 H89 1.110077
C90 H91 1.108912
C90 H93 1.109789
C90 H92 1.108297
C95 H96 1.100244
C95 C97 1.398812
C97 H98 1.100489
C97 C99 1.400345
C99 H100 1.100491
C99 C101 1.400292
C101 H102 1.094697

Solvation input

CPCM Dielectric -0.01690203Eh

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 -2308.63862889 Eh
Nuclear Repulsion 7241.85051892 Eh
Electronic Energy -9550.48914781 Eh
One Electron Energy -17634.82927277 Eh
Two Electron Energy 8084.34012496 Eh
Potential Energy -4529.69990525 Eh
Kinetic Energy 2221.06127636 Eh
Virial Ratio 2.03943041
MP2 Energy -2312.46853014 Eh
Dispersion correction -0.099133889 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 47.09308 -45.43773 1.65535
y 98.58030 -96.84637 1.73393
z -5.32128 6.34374 1.02246
μ [Debye] 6.62435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.63862889 Eh
CPCM Dielectric -0.01690203 Eh
Nuclear Repulsion 7241.85051892 Eh
MP2 Energy -2312.46853014 Eh
Dispersion correction -0.099133889 Eh

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