GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne15-ts-et1-et2/3t-tbujohnphos-6cne15-ts-et1-et2-orcasp 3t_tbujohnphos_6cne15_ts_et1_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5314
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H47BNO4PPd
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 O17 2.097663
Pd1 C75 2.147238
Pd1 O2 1.988102
Pd1 P27 2.349393
O2 H3 0.977961
H4 C8 1.108085
H5 C7 1.108720
H6 C7 1.108078
C7 H11 1.105424
C7 C14 1.528272
C8 H9 1.107491
C8 H10 1.107770
C8 C13 1.536198
H12 C15 1.108179
C13 C15 1.526642
C13 O23 1.443747
C13 C14 1.587696
C14 O18 1.443913
C14 C22 1.535928
C15 H24 1.108735
C15 H16 1.105489
O17 H19 0.985017
O17 B21 1.473233
O18 B21 1.416137
H20 C22 1.107828
B21 O23 1.416447
C22 H25 1.107648
C22 H26 1.105575
P27 C28 1.920287
P27 C30 1.939066
P27 C29 1.864009
C28 C36 1.536958
C28 C35 1.540882
C28 C34 1.541180
C29 C55 1.427191
C29 C59 1.415728
C30 C33 1.540658
C30 C32 1.545955
C30 C31 1.538036
C31 H41 1.106125
C31 H42 1.110863
C31 H40 1.106135
C32 H44 1.111229
C32 H45 1.106137
C32 H43 1.107898
C33 H39 1.110852
C33 H38 1.107076
C33 H37 1.106996
C34 H53 1.110825
C34 H54 1.109721
C34 H52 1.107945
C35 H46 1.110997
C35 H47 1.108668
C35 H48 1.107316
C36 H51 1.106824
C36 H50 1.105439
C36 H49 1.111026
C55 C60 1.490635
C55 C56 1.417571
C56 H61 1.100191
C56 C57 1.397155
C57 H63 1.100404
C57 C58 1.400912
C58 C59 1.399022
C58 H64 1.100311
C59 H62 1.095545
C60 C69 1.411974
C60 C65 1.416622
C65 C66 1.405100
C65 H72 1.101186
C66 C67 1.404171
C66 H73 1.100084
C67 C68 1.403002
C67 H70 1.100526
C68 H71 1.100056
C68 C69 1.403757
C69 H74 1.095899
C75 C77 1.440216
C75 C76 1.399249
C76 H87 1.099682
C76 C80 1.422591
C77 H85 1.100233
C77 C78 1.383910
C78 H86 1.101583
C78 C79 1.430450
C79 C80 1.443332
C79 C84 1.418609
C80 C81 1.426783
C81 C82 1.382857
C81 H89 1.101154
C82 H90 1.099014
C82 C83 1.432235
C83 C91 1.433564
C83 C84 1.399842
C84 H88 1.100071
C91 N92 1.174709

Solvation input

CPCM Dielectric -0.01990610Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
B 1.9200
P 2.1200
N 1.8900

Total SCF energy

Value Units
Total Energy -2281.88976201 Eh
Nuclear Repulsion 6674.85277332 Eh
Electronic Energy -8956.74253533 Eh
One Electron Energy -16465.65884441 Eh
Two Electron Energy 7508.91630908 Eh
Potential Energy -4476.27299456 Eh
Kinetic Energy 2194.38323256 Eh
Virial Ratio 2.03987751
MP2 Energy -2285.60193658 Eh
Dispersion correction -0.090011977 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.07240 16.65827 3.58587
y 4.99533 -5.09813 -0.10280
z 49.48043 -46.84551 2.63492
μ [Debye] 11.31367

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2281.88976201 Eh
CPCM Dielectric -0.0199061 Eh
Nuclear Repulsion 6674.85277332 Eh
MP2 Energy -2285.60193658 Eh
Dispersion correction -0.090011977 Eh

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