GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-40-ts-t2-p1 9e-pcbu3-40-ts-t2-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/429
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C34H53BO4P2Pd
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 2.022103
Pd1 P28 2.419027
Pd1 O2 2.012404
O2 H3 0.978174
O4 H6 0.975275
O4 B7 1.388578
O5 H26 0.992970
O5 B7 1.365907
B7 O8 1.371907
O8 H27 0.973783
C9 C11 1.430106
C9 C10 1.395281
C10 C14 1.428391
C10 H21 1.102000
C11 H19 1.099424
C11 C12 1.388575
C12 H20 1.102399
C12 C13 1.425463
C13 C18 1.425258
C13 C14 1.442726
C14 C15 1.426777
C15 C16 1.387362
C15 H24 1.101686
C16 C17 1.421855
C16 H25 1.100906
C17 C18 1.387643
C17 H22 1.100676
C18 H23 1.101746
P28 C40 1.853228
P28 C29 1.864607
P28 C51 1.859682
C29 H36 1.112228
C29 C37 1.552461
C29 C30 1.556717
C30 H35 1.106618
C30 H31 1.108619
C30 C32 1.550292
C32 H34 1.108475
C32 C37 1.548472
C32 H33 1.109722
C37 H38 1.108062
C37 H39 1.109488
C40 H47 1.111771
C40 C41 1.554755
C40 C48 1.553282
C41 C44 1.550681
C41 H43 1.108248
C41 H42 1.107579
C44 H45 1.108979
C44 H46 1.108450
C44 C48 1.549980
C48 H50 1.109938
C48 H49 1.108657
C51 C52 1.557030
C51 C58 1.552961
C51 H61 1.110915
C52 C54 1.553212
C52 H57 1.107724
C52 H53 1.107365
C54 H55 1.108755
C54 C58 1.552393
C54 H56 1.108026
C58 H60 1.108232
C58 H59 1.105986
P62 C74 1.873807
P62 C85 1.871850
P62 C63 1.875673
C63 C71 1.556836
C63 H70 1.110858
C63 C64 1.558756
C64 C66 1.550840
C64 H65 1.108868
C64 H69 1.109483
C66 H67 1.108559
C66 H68 1.108479
C66 C71 1.549373
C71 H72 1.107890
C71 H73 1.109874
C74 C82 1.557143
C74 H81 1.111224
C74 C75 1.553980
C75 H77 1.107901
C75 H76 1.109608
C75 C78 1.549021
C78 H79 1.108173
C78 C82 1.548453
C78 H80 1.110040
C82 H83 1.109530
C82 H84 1.105816
C85 H95 1.112651
C85 C86 1.555998
C85 C92 1.557052
C86 H87 1.107030
C86 H91 1.109828
C86 C88 1.548953
C88 H89 1.107860
C88 H90 1.109142
C88 C92 1.549018
C92 H94 1.108055
C92 H93 1.105914

Solvation input

CPCM Dielectric -0.01394017Eh

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 -2457.79391350 Eh
Nuclear Repulsion 6613.72624136 Eh
Electronic Energy -9071.52015486 Eh
One Electron Energy -16597.06383774 Eh
Two Electron Energy 7525.54368288 Eh
Potential Energy -4828.70951882 Eh
Kinetic Energy 2370.91560532 Eh
Virial Ratio 2.03664336
MP2 Energy -2461.33649569 Eh
Dispersion correction -0.088540470 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.69702 -9.22555 -1.52853
y 70.15988 -67.94428 2.21560
z 22.21483 -23.12220 -0.90736
μ [Debye] 7.22005

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2457.7939135 Eh
CPCM Dielectric -0.01394017 Eh
Nuclear Repulsion 6613.72624136 Eh
MP2 Energy -2461.33649569 Eh
Dispersion correction -0.088540470 Eh

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