GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-40-ts-t2-p1/9b-cptjohnphos-40-ts-t2-p1-orcasp 9b-cptjohnphos-40-ts-t2-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3126
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C54H65BO4P2Pd
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 2.066043
Pd1 C9 2.024048
Pd1 P28 2.406665
O2 H3 0.978167
O4 B7 1.381454
O4 H6 0.979881
O5 B7 1.382101
O5 H26 0.973873
B7 O8 1.364315
O8 H27 0.980594
C9 C11 1.427718
C9 C10 1.388670
C10 C14 1.427773
C10 H21 1.101588
C11 C12 1.389954
C11 H19 1.098850
C12 C13 1.425538
C12 H20 1.102654
C13 C18 1.425477
C13 C14 1.443311
C14 C15 1.426954
C15 H24 1.101472
C15 C16 1.387406
C16 H25 1.100961
C16 C17 1.422049
C17 C18 1.387800
C17 H22 1.100817
C18 H23 1.101896
P28 C29 1.868192
P28 C57 1.873274
P28 C43 1.879936
C29 H42 1.111191
C29 C39 1.539666
C29 C30 1.542014
C30 H32 1.107384
C30 C33 1.552007
C30 H31 1.107507
C33 H35 1.108638
C33 H34 1.107321
C33 C36 1.549760
C36 H38 1.110752
C36 C39 1.537116
C36 H37 1.108201
C39 H41 1.108769
C39 H40 1.108725
C43 C44 1.554065
C43 C53 1.556562
C43 H56 1.109704
C44 H46 1.108014
C44 H45 1.110161
C44 C47 1.538775
C47 C49 1.533873
C47 H52 1.108841
C47 H48 1.111843
C49 H50 1.111850
C49 H51 1.108533
C49 C53 1.536354
C53 H54 1.104593
C53 H55 1.108819
C57 C76 1.416373
C57 C58 1.428338
C58 C70 1.415643
C58 C59 1.495484
C59 C60 1.413154
C59 C68 1.413007
C60 H67 1.102626
C60 C61 1.405184
C61 C63 1.404089
C61 H62 1.099008
C63 H64 1.101068
C63 C65 1.407842
C65 H66 1.100373
C65 C68 1.402631
C68 H69 1.100864
C70 H71 1.100324
C70 C72 1.398613
C72 H75 1.100463
C72 C73 1.399393
C73 H74 1.100422
C73 C76 1.400593
C76 H77 1.096923
P78 C93 1.885818
P78 C107 1.874206
P78 C79 1.880352
C79 C80 1.534657
C79 H92 1.105242
C79 C89 1.555529
C80 C83 1.533220
C80 H81 1.113092
C80 H82 1.106021
C83 H85 1.111455
C83 H84 1.109071
C83 C86 1.541123
C86 H87 1.107770
C86 H88 1.108111
C86 C89 1.554412
C89 H90 1.106974
C89 H91 1.110323
C93 H106 1.111591
C93 C94 1.552180
C93 C103 1.539818
C94 H95 1.108136
C94 C97 1.554416
C94 H96 1.106338
C97 H98 1.108413
C97 H102 1.107589
C97 C99 1.542275
C99 H101 1.112292
C99 C103 1.533643
C99 H100 1.108578
C103 H104 1.109151
C103 H105 1.108043
C107 C126 1.413316
C107 C108 1.425029
C108 C120 1.413560
C108 C109 1.494764
C109 C118 1.410583
C109 C110 1.411041
C110 H117 1.100213
C110 C111 1.403211
C111 C112 1.404153
C111 H116 1.100663
C112 H113 1.100475
C112 C114 1.404330
C114 H115 1.100734
C114 C118 1.403125
C118 H119 1.100785
C120 C122 1.401025
C120 H121 1.100902
C122 C123 1.400606
C122 H125 1.100677
C123 C126 1.400591
C123 H124 1.100430
C126 H127 1.103333

Solvation input

CPCM Dielectric -0.02143773Eh

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 -3224.93245179 Eh
Nuclear Repulsion 11373.52028765 Eh
Electronic Energy -14598.45273944 Eh
One Electron Energy -27136.03200354 Eh
Two Electron Energy 12537.57926410 Eh
Potential Energy -6359.64985042 Eh
Kinetic Energy 3134.71739863 Eh
Virial Ratio 2.02877933
MP2 Energy -3229.8819316 Eh
Dispersion correction -0.134099354 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 82.06549 -81.52456 0.54093
y 46.03171 -43.04724 2.98447
z -31.22586 29.33339 -1.89248
μ [Debye] 9.08710

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3224.93245179 Eh
CPCM Dielectric -0.02143773 Eh
Nuclear Repulsion 11373.52028765 Eh
MP2 Energy -3229.8819316 Eh
Dispersion correction -0.134099354 Eh

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