GENERAL INFO

Title: /3i-xphos/3i-xphos-07-ts-c2-c3 3i-xphos-07-ts-c2-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1128
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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 1.970139
Pd1 O2 2.259679
Pd1 P31 2.260283
Pd1 O7 2.180803
O2 H3 0.975324
O2 B4 1.519511
B4 O7 1.519241
B4 O5 1.434115
B4 O6 1.469838
O5 H29 0.971766
O6 H30 0.973605
O7 H8 0.981300
O9 H11 0.977010
O9 H10 0.995692
H12 C14 1.100319
H13 C15 1.102083
C14 C15 1.388431
C14 C17 1.431227
C15 C18 1.425770
H16 C19 1.101629
C17 C20 1.390432
C18 C19 1.425476
C18 C21 1.442668
C19 C22 1.387581
C20 C21 1.427790
C20 H24 1.097190
C21 C25 1.426927
C22 H23 1.100583
C22 C26 1.421907
C25 H27 1.101468
C25 C26 1.387132
C26 H28 1.100793
P31 C32 1.886553
P31 C49 1.882349
P31 C66 1.863980
C32 C33 1.538177
C32 H45 1.109557
C32 C46 1.539581
C33 H44 1.112148
C33 H43 1.108346
C33 C34 1.534982
C34 C37 1.533055
C34 H35 1.110177
C34 H36 1.112099
C37 H39 1.113802
C37 H38 1.110091
C37 C40 1.533862
C40 H42 1.110356
C40 C46 1.538378
C40 H41 1.113056
C46 H48 1.108683
C46 H47 1.110959
C49 C63 1.539730
C49 H62 1.113417
C49 C50 1.537645
C50 C51 1.533668
C50 H61 1.110055
C50 H60 1.108650
C51 H52 1.110492
C51 C54 1.532779
C51 H53 1.113943
C54 H55 1.110076
C54 H56 1.113646
C54 C57 1.532781
C57 C63 1.533806
C57 H58 1.113723
C57 H59 1.110258
C63 H64 1.113794
C63 H65 1.110296
C66 C67 1.416750
C66 C75 1.421718
C67 C68 1.398135
C67 H74 1.097514
C68 C70 1.401630
C68 H69 1.100358
C70 H71 1.100463
C70 C72 1.397330
C72 C75 1.417980
C72 H73 1.100007
C75 C76 1.502640
C76 C103 1.425107
C76 C77 1.423558
C77 C88 1.410680
C77 C78 1.528572
C78 C79 1.539988
C78 H83 1.108279
C78 C84 1.539086
C79 H82 1.107052
C79 H80 1.109865
C79 H81 1.109654
C84 H85 1.109189
C84 H86 1.109732
C84 H87 1.106477
C88 C90 1.402963
C88 H89 1.099146
C90 C93 1.522361
C90 C91 1.405345
C91 C103 1.403675
C91 H92 1.098342
C93 C99 1.540757
C93 C95 1.532518
C93 H94 1.112659
C95 H98 1.107693
C95 H97 1.108925
C95 H96 1.110392
C99 H102 1.108466
C99 H101 1.109629
C99 H100 1.110179
C103 C104 1.527190
C104 H105 1.111624
C104 C110 1.534743
C104 C106 1.540846
C106 H107 1.105710
C106 H109 1.109897
C106 H108 1.109613
C110 H111 1.109268
C110 H112 1.109957
C110 H113 1.107219

Solvation input

CPCM Dielectric -0.01647230Eh

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 -2539.29972787 Eh
Nuclear Repulsion 8572.13980281 Eh
Electronic Energy -11111.43953068 Eh
One Electron Energy -20605.66094044 Eh
Two Electron Energy 9494.22140976 Eh
Potential Energy -4990.22239037 Eh
Kinetic Energy 2450.92266250 Eh
Virial Ratio 2.03605869
MP2 Energy -2543.54393062 Eh
Dispersion correction -0.108980791 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.19335 -38.22904 -0.03569
y 45.47768 -43.01914 2.45854
z 80.00328 -78.96954 1.03374
μ [Debye] 6.77964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2539.29972787 Eh
CPCM Dielectric -0.0164723 Eh
Nuclear Repulsion 8572.13980281 Eh
MP2 Energy -2543.54393062 Eh
Dispersion correction -0.108980791 Eh

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