GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee18-ts-et2-et3/3m-cyjohnphos-6omee18-ts-et2-et3-orcasp 3m_cyjohnphos_6omee18_ts_et2_et3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5382
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H56BO6PPd
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 1.996783
Pd1 C30 2.006505
Pd1 P46 2.384172
O2 H3 0.977932
O4 H6 0.983742
O4 H5 0.976149
O7 B9 1.379056
O7 H8 0.976410
B9 O25 1.378036
B9 O15 1.368592
H10 C11 1.108224
C11 C17 1.524559
C11 H12 1.107366
C11 H13 1.105402
H14 C16 1.105193
O15 C17 1.464459
C16 C17 1.528530
C16 H18 1.106856
C16 H20 1.106966
C17 C23 1.590132
H19 C22 1.107779
H21 C22 1.107114
C22 H27 1.107486
C22 C23 1.531236
C23 C26 1.523787
C23 O25 1.464428
H24 C26 1.108174
C26 H29 1.108002
C26 H28 1.105171
C30 C32 1.431975
C30 C31 1.394658
C31 H42 1.101767
C31 C35 1.428400
C32 H40 1.101978
C32 C33 1.389019
C33 H41 1.102151
C33 C34 1.427759
C34 C39 1.419463
C34 C35 1.445492
C35 C36 1.423946
C36 H44 1.101645
C36 C37 1.388874
C37 H45 1.098323
C37 C38 1.426993
C38 C39 1.394942
C38 O102 1.366728
C39 H43 1.100252
P46 C81 1.859153
P46 C47 1.876252
P46 C64 1.867502
C47 H60 1.114380
C47 C61 1.543699
C47 C48 1.536994
C48 H58 1.111127
C48 C49 1.537016
C48 H59 1.109131
C49 C52 1.534737
C49 H50 1.110347
C49 H51 1.113992
C52 H54 1.113294
C52 C55 1.535126
C52 H53 1.110262
C55 C61 1.534467
C55 H56 1.110169
C55 H57 1.114831
C61 H62 1.109539
C61 H63 1.113865
C64 C78 1.540735
C64 C66 1.536475
C64 H65 1.111053
C66 C69 1.536337
C66 H67 1.108602
C66 H68 1.110593
C69 H71 1.110894
C69 C72 1.534792
C69 H70 1.112568
C72 C73 1.534308
C72 H76 1.114231
C72 H77 1.110688
C73 H75 1.110537
C73 C78 1.535198
C73 H74 1.112556
C78 H80 1.112918
C78 H79 1.109169
C81 C82 1.414875
C81 C90 1.429845
C82 C84 1.402663
C82 H83 1.098321
C84 C86 1.400978
C84 H85 1.100574
C86 C87 1.400789
C86 H89 1.100385
C87 C90 1.411251
C87 H88 1.100663
C90 C91 1.491938
C91 C100 1.410971
C91 C92 1.412027
C92 H99 1.101142
C92 C93 1.402422
C93 C95 1.405224
C93 H94 1.100873
C95 H96 1.100758
C95 C97 1.403150
C97 H98 1.099732
C97 C100 1.401904
C100 H101 1.100473
O102 C103 1.411901
C103 H105 1.106289
C103 H104 1.114211
C103 H106 1.113912

Solvation input

CPCM Dielectric -0.02118033Eh

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 -2534.76573696 Eh
Nuclear Repulsion 7807.06321612 Eh
Electronic Energy -10341.82895308 Eh
One Electron Energy -19074.58152262 Eh
Two Electron Energy 8732.75256953 Eh
Potential Energy -4981.26493033 Eh
Kinetic Energy 2446.49919337 Eh
Virial Ratio 2.03607871
MP2 Energy -2538.91449817 Eh
Dispersion correction -0.096097828 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.24706 16.23361 -1.01346
y 41.54783 -38.45018 3.09765
z -26.58549 25.43253 -1.15295
μ [Debye] 8.78736

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2534.76573696 Eh
CPCM Dielectric -0.02118033 Eh
Nuclear Repulsion 7807.06321612 Eh
MP2 Energy -2538.91449817 Eh
Dispersion correction -0.096097828 Eh

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