GENERAL INFO

Title: /3o-davephos/3o-davephos-07-ts-c2-c3/3o-davephos-07-ts-c2-c3-orcasp 3o-davephos-07-ts-c2-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4140
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H49BNO5PPd
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 C17 1.971861
Pd1 P31 2.249526
Pd1 O7 2.192508
O2 B4 1.489491
O2 H3 0.977838
B4 O7 1.536587
B4 O6 1.467349
B4 O5 1.449871
O5 H29 0.972423
O6 H30 0.973459
O7 H8 0.972846
O9 H11 0.976483
O9 H10 1.011598
H12 C14 1.099600
H13 C15 1.102186
C14 C15 1.388391
C14 C17 1.429894
C15 C18 1.425735
H16 C19 1.101695
C17 C20 1.390755
C18 C21 1.442897
C18 C19 1.425354
C19 C22 1.387722
C20 C21 1.428311
C20 H24 1.099562
C21 C25 1.426632
C22 C26 1.421676
C22 H23 1.100643
C25 C26 1.387372
C25 H27 1.101691
C26 H28 1.100841
P31 C49 1.879998
P31 C66 1.865600
P31 C32 1.880697
C32 C46 1.539122
C32 H45 1.112563
C32 C33 1.540000
C33 H43 1.110326
C33 H44 1.113250
C33 C34 1.534899
C34 H36 1.113875
C34 C37 1.532845
C34 H35 1.109990
C37 H39 1.112883
C37 C40 1.533314
C37 H38 1.110239
C40 C46 1.534908
C40 H41 1.114006
C40 H42 1.110367
C46 H48 1.110126
C46 H47 1.110748
C49 C50 1.537556
C49 H62 1.111672
C49 C63 1.537588
C50 H60 1.109219
C50 H61 1.111499
C50 C51 1.538136
C51 H52 1.110448
C51 C54 1.533339
C51 H53 1.113062
C54 H56 1.113649
C54 H55 1.110215
C54 C57 1.532630
C57 H58 1.112624
C57 H59 1.109981
C57 C63 1.534814
C63 H64 1.113551
C63 H65 1.106058
C66 C67 1.417248
C66 C75 1.423513
C67 C68 1.398918
C67 H74 1.098378
C68 C70 1.403565
C68 H69 1.100421
C70 C72 1.397051
C70 H71 1.100620
C72 C75 1.416048
C72 H73 1.100093
C75 C76 1.493846
C76 C85 1.434429
C76 C77 1.407627
C77 H78 1.097685
C77 C79 1.400437
C79 H80 1.099374
C79 C81 1.402335
C81 C83 1.399355
C81 H82 1.100898
C83 H84 1.095574
C83 C85 1.423877
C85 N86 1.396874
N86 C91 1.452988
N86 C87 1.452641
C87 H90 1.114186
C87 H89 1.108809
C87 H88 1.107350
C91 H92 1.112348
C91 H94 1.102128
C91 H93 1.116201

Solvation input

CPCM Dielectric -0.01749763Eh

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 -2320.24575475 Eh
Nuclear Repulsion 6949.50576857 Eh
Electronic Energy -9269.75152332 Eh
One Electron Energy -17071.78853385 Eh
Two Electron Energy 7802.03701053 Eh
Potential Energy -4553.17998437 Eh
Kinetic Energy 2232.93422962 Eh
Virial Ratio 2.03910170
MP2 Energy -2324.01349079 Eh
Dispersion correction -0.092670202 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.78564 -7.72878 -0.94314
y 55.97009 -54.00111 1.96898
z 78.45284 -76.34692 2.10592
μ [Debye] 7.71019

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2320.24575475 Eh
CPCM Dielectric -0.01749763 Eh
Nuclear Repulsion 6949.50576857 Eh
MP2 Energy -2324.01349079 Eh
Dispersion correction -0.092670202 Eh

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