GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-79-t5ob-2h2o/3y-me4tbuxphos-79-t5ob-2h2o-orcasp 3y-me4tbuxphos-79-t5ob-2h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3300
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C33H60BO6PPd
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 2.062944
Pd1 O4 2.170584
Pd1 O6 2.039064
Pd1 P16 2.270830
O2 B3 1.349520
B3 O4 1.426009
B3 O5 1.379933
O4 H11 1.043711
O5 H12 0.974085
O6 H7 0.976598
O8 H9 1.026947
O8 H10 0.973944
O13 H15 1.035611
O13 H14 0.973972
P16 C17 1.933223
P16 C90 1.970720
P16 C30 1.899918
C17 C18 1.540912
C17 C22 1.539566
C17 C26 1.536960
C18 H20 1.103542
C18 H19 1.110829
C18 H21 1.106765
C22 H24 1.105467
C22 H23 1.110889
C22 H25 1.108276
C26 H28 1.110878
C26 H29 1.103794
C26 H27 1.105171
C30 C85 1.425454
C30 C31 1.436933
C31 C32 1.426136
C31 C47 1.509314
C32 C37 1.419414
C32 C33 1.515242
C33 H36 1.108696
C33 H34 1.101453
C33 H35 1.110065
C37 C38 1.509285
C37 C42 1.410527
C38 H39 1.111878
C38 H41 1.103653
C38 H40 1.107577
C42 C85 1.420805
C42 C43 1.511299
C43 H45 1.102710
C43 H44 1.110042
C43 H46 1.110491
C47 C48 1.428167
C47 C74 1.425886
C48 C59 1.404768
C48 C49 1.530158
C49 C54 1.537538
C49 C50 1.539193
C49 H58 1.106634
C50 H52 1.109512
C50 H51 1.109692
C50 H53 1.104555
C54 H56 1.108951
C54 H57 1.109856
C54 H55 1.110214
C59 H60 1.098625
C59 C61 1.405393
C61 C72 1.400613
C61 C62 1.521600
C62 H67 1.112568
C62 C68 1.537148
C62 C63 1.539184
C63 H66 1.107143
C63 H64 1.110057
C63 H65 1.110016
C68 H70 1.109961
C68 H71 1.108786
C68 H69 1.109488
C72 H73 1.100957
C72 C74 1.406507
C74 C75 1.529754
C75 C76 1.540515
C75 C81 1.536891
C75 H80 1.107354
C76 H78 1.110145
C76 H77 1.105586
C76 H79 1.109910
C81 H84 1.109980
C81 H83 1.109273
C81 H82 1.106622
C85 C86 1.502257
C86 H87 1.092578
C86 H88 1.111783
C86 H89 1.106889
C90 C95 1.537420
C90 C99 1.543411
C90 C91 1.548846
C91 H94 1.107193
C91 H92 1.111121
C91 H93 1.104432
C95 H98 1.105776
C95 H97 1.111041
C95 H96 1.106747
C99 H102 1.105983
C99 H101 1.110233
C99 H100 1.103831

Solvation input

CPCM Dielectric -0.01452385Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2233.16659287 Eh
Nuclear Repulsion 6875.79457203 Eh
Electronic Energy -9108.96116490 Eh
One Electron Energy -16809.92649104 Eh
Two Electron Energy 7700.96532614 Eh
Potential Energy -4379.28824129 Eh
Kinetic Energy 2146.12164842 Eh
Virial Ratio 2.04055918
MP2 Energy -2236.86232724 Eh
Dispersion correction -0.095298102 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -39.19543 36.70957 -2.48586
y -124.27154 122.94392 -1.32761
z -3.08903 3.05474 -0.03428
μ [Debye] 7.16373

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2233.16659287 Eh
CPCM Dielectric -0.01452385 Eh
Nuclear Repulsion 6875.79457203 Eh
MP2 Energy -2236.86232724 Eh
Dispersion correction -0.095298102 Eh

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