GENERAL INFO

Title: /3o-davephos/3o-davephos-12-ts-rxt-t1/3o-davephos-12-ts-rxt-t1-orcasp 3o-davephos-12-ts-rxt-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4130
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H47BNO4PPd
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 O2 1.977618
Pd1 O4 2.072028
Pd1 P28 2.227202
O2 H3 0.978592
O4 H6 0.980425
O4 B7 1.586973
O5 H26 0.973616
O5 B7 1.431395
B7 O8 1.482916
B7 C9 1.624405
O8 H27 0.973371
C9 C10 1.394784
C9 C11 1.428895
C10 H21 1.112382
C10 C14 1.425901
C11 C12 1.387318
C11 H19 1.101543
C12 H20 1.102555
C12 C13 1.427726
C13 C14 1.442733
C13 C18 1.425837
C14 C15 1.425376
C15 C16 1.387986
C15 H24 1.102002
C16 H25 1.100878
C16 C17 1.421935
C17 H22 1.100783
C17 C18 1.388271
C18 H23 1.101847
P28 C63 1.852928
P28 C29 1.872279
P28 C46 1.869330
C29 H42 1.113832
C29 C30 1.540548
C29 C43 1.541989
C30 H40 1.109759
C30 H41 1.109768
C30 C31 1.534403
C31 C34 1.532954
C31 H33 1.114129
C31 H32 1.110368
C34 H36 1.112767
C34 H35 1.110119
C34 C37 1.532686
C37 H38 1.114135
C37 H39 1.109853
C37 C43 1.534329
C43 H45 1.109655
C43 H44 1.112454
C46 H59 1.113747
C46 C60 1.536904
C46 C47 1.537776
C47 C48 1.535201
C47 H57 1.109010
C47 H58 1.113465
C48 H50 1.112764
C48 H49 1.110045
C48 C51 1.532831
C51 C54 1.532940
C51 H52 1.109981
C51 H53 1.113506
C54 H55 1.112690
C54 C60 1.537474
C54 H56 1.110167
C60 H62 1.109292
C60 H61 1.111557
C63 C72 1.423753
C63 C64 1.417765
C64 C65 1.398303
C64 H71 1.098586
C65 C67 1.404088
C65 H66 1.100307
C67 C69 1.396537
C67 H68 1.100577
C69 C72 1.416143
C69 H70 1.099112
C72 C73 1.488227
C73 C82 1.435448
C73 C74 1.407715
C74 H75 1.097502
C74 C76 1.402066
C76 H77 1.099281
C76 C78 1.398928
C78 H79 1.099045
C78 C80 1.400953
C80 H81 1.097301
C80 C82 1.419459
C82 N83 1.408988
N83 C88 1.459714
N83 C84 1.449750
C84 H86 1.118833
C84 H85 1.107259
C84 H87 1.109247
C88 H89 1.101432
C88 H90 1.116255
C88 H91 1.110211

Solvation input

CPCM Dielectric -0.01839855Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2243.93933691 Eh
Nuclear Repulsion 6579.64576674 Eh
Electronic Energy -8823.58510365 Eh
One Electron Energy -16226.81131379 Eh
Two Electron Energy 7403.22621013 Eh
Potential Energy -4400.72196424 Eh
Kinetic Energy 2156.78262733 Eh
Virial Ratio 2.04041052
MP2 Energy -2247.57661832 Eh
Dispersion correction -0.089532552 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -39.10231 36.41087 -2.69144
y -51.44304 50.78694 -0.65610
z -53.08922 50.95835 -2.13087
μ [Debye] 8.88354

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2243.93933691 Eh
CPCM Dielectric -0.01839855 Eh
Nuclear Repulsion 6579.64576674 Eh
MP2 Energy -2247.57661832 Eh
Dispersion correction -0.089532552 Eh

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