GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee04-ts-ec1-ec2/3t-tbujohnphos-6omee04-ts-ec1-ec2-orcasp 3t_tbujohnphos_6omee04_ts_ec1_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5256
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H50BO5PPd
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 C75 2.125055
Pd1 O2 2.033492
Pd1 O17 2.136581
Pd1 P27 2.277804
O2 H3 0.978648
H4 C8 1.107377
H5 C7 1.108634
H6 C7 1.105440
C7 C14 1.528302
C7 H11 1.108826
C8 H10 1.107739
C8 H9 1.108301
C8 C13 1.537860
H12 C15 1.108949
C13 C15 1.527973
C13 O23 1.438839
C13 C14 1.584585
C14 O18 1.445953
C14 C22 1.534958
C15 H24 1.105273
C15 H16 1.107936
O17 B21 1.487474
O17 H19 0.979600
O18 B21 1.422943
H20 C22 1.107661
B21 O23 1.418128
C22 H25 1.105438
C22 H26 1.107917
P27 C30 1.933027
P27 C29 1.880709
P27 C28 1.920767
C28 C35 1.535572
C28 C34 1.546097
C28 C36 1.535029
C29 C55 1.424240
C29 C59 1.421091
C30 C33 1.541362
C30 C31 1.536218
C30 C32 1.538427
C31 H42 1.107715
C31 H40 1.104799
C31 H41 1.110880
C32 H43 1.110858
C32 H45 1.108040
C32 H44 1.106398
C33 H37 1.106793
C33 H38 1.111054
C33 H39 1.106147
C34 H52 1.104617
C34 H53 1.110537
C34 H54 1.109060
C35 H46 1.105958
C35 H48 1.110574
C35 H47 1.103430
C36 H50 1.100955
C36 H51 1.102323
C36 H49 1.110664
C55 C56 1.417953
C55 C60 1.498785
C56 C57 1.398242
C56 H61 1.100627
C57 H63 1.100547
C57 C58 1.400827
C58 H64 1.100021
C58 C59 1.397829
C59 H62 1.103011
C60 C69 1.410032
C60 C65 1.411741
C65 H72 1.101073
C65 C66 1.402779
C66 H73 1.100712
C66 C67 1.403609
C67 C68 1.403261
C67 H70 1.100528
C68 C69 1.403797
C68 H71 1.100621
C69 H74 1.098391
C75 C76 1.399375
C75 C77 1.445160
C76 C80 1.418827
C76 H87 1.096846
C77 C78 1.382514
C77 H85 1.101521
C78 H86 1.101430
C78 C79 1.431698
C79 C84 1.415199
C79 C80 1.444974
C80 C81 1.424070
C81 C82 1.388058
C81 H89 1.101780
C82 C83 1.428061
C82 H90 1.098094
C83 C84 1.398322
C83 O91 1.361305
C84 H88 1.099969
O91 C92 1.414603
C92 H95 1.113157
C92 H93 1.105837
C92 H94 1.113464

Solvation input

CPCM Dielectric -0.01803745Eh

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

Total SCF energy

Value Units
Total Energy -2304.09542248 Eh
Nuclear Repulsion 6887.85334267 Eh
Electronic Energy -9191.94876514 Eh
One Electron Energy -16925.14684413 Eh
Two Electron Energy 7733.19807898 Eh
Potential Energy -4520.67445039 Eh
Kinetic Energy 2216.57902792 Eh
Virial Ratio 2.03948264
MP2 Energy -2307.85183958 Eh
Dispersion correction -0.092035045 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 74.65096 -72.23537 2.41559
y -124.37912 122.44390 -1.93522
z -63.68120 62.35850 -1.32271
μ [Debye] 8.55560

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2304.09542248 Eh
CPCM Dielectric -0.01803745 Eh
Nuclear Repulsion 6887.85334267 Eh
MP2 Energy -2307.85183958 Eh
Dispersion correction -0.092035045 Eh

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