GENERAL INFO

Title: /3r-xphos/3r-xphos-04-ts-c1-c2/3r-xphos-04-ts-c1-c2-orcasp 3r-xphos-04-ts-c1-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3984
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H60BO4PPd
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 P28 2.260927
Pd1 O2 2.022169
Pd1 O4 2.100726
Pd1 C9 2.261702
O2 H3 0.978160
O4 B7 1.569642
O4 H6 0.977700
O5 H26 0.974557
O5 B7 1.430853
B7 C9 1.712557
B7 O8 1.431474
O8 H27 0.973441
C9 C11 1.446037
C9 C10 1.405993
C10 C14 1.427965
C10 H21 1.100486
C11 H19 1.101157
C11 C12 1.380546
C12 H20 1.101760
C12 C13 1.432228
C13 C14 1.442174
C13 C18 1.422264
C14 C15 1.424306
C15 H24 1.099328
C15 C16 1.389290
C16 H25 1.100482
C16 C17 1.419338
C17 H22 1.100698
C17 C18 1.390484
C18 H23 1.101301
P28 C63 1.854262
P28 C46 1.871704
P28 C29 1.883426
C29 C30 1.546725
C29 C43 1.542414
C29 H42 1.112656
C30 C31 1.533950
C30 H40 1.108931
C30 H41 1.111226
C31 H33 1.112718
C31 H32 1.110248
C31 C34 1.532822
C34 H36 1.113613
C34 H35 1.110272
C34 C37 1.532817
C37 H39 1.110438
C37 C43 1.537229
C37 H38 1.113354
C43 H44 1.110800
C43 H45 1.107217
C46 C47 1.542812
C46 C60 1.538149
C46 H59 1.113012
C47 C48 1.536887
C47 H57 1.108500
C47 H58 1.108353
C48 C51 1.533128
C48 H49 1.110412
C48 H50 1.109813
C51 C54 1.532661
C51 H53 1.113894
C51 H52 1.110186
C54 C60 1.533093
C54 H56 1.109558
C54 H55 1.111071
C60 H61 1.110535
C60 H62 1.106089
C63 C64 1.412411
C63 C72 1.426448
C64 H65 1.095786
C64 C66 1.400068
C66 H67 1.100324
C66 C68 1.399584
C68 H71 1.100367
C68 C69 1.399654
C69 H70 1.099754
C69 C72 1.414013
C72 C73 1.506132
C73 C90 1.422613
C73 C74 1.428615
C74 C85 1.408479
C74 C75 1.528796
C75 H80 1.110100
C75 C76 1.542482
C75 C81 1.536276
C76 H79 1.109404
C76 H77 1.105121
C76 H78 1.110090
C81 H82 1.109673
C81 H84 1.106544
C81 H83 1.110213
C85 H86 1.101538
C85 C87 1.406867
C87 C101 1.523020
C87 C88 1.404090
C88 H89 1.100351
C88 C90 1.408648
C90 C91 1.528671
C91 C93 1.541985
C91 H92 1.109319
C91 C97 1.534752
C93 H96 1.106134
C93 H94 1.109589
C93 H95 1.109711
C97 H100 1.108577
C97 H98 1.106285
C97 H99 1.109408
C101 C107 1.536462
C101 H106 1.112083
C101 C102 1.540198
C102 H105 1.109584
C102 H103 1.108363
C102 H104 1.110512
C107 H109 1.108682
C107 H110 1.108919
C107 H108 1.109991

Solvation input

CPCM Dielectric -0.01858835Eh

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 -2462.97902866 Eh
Nuclear Repulsion 8333.11514479 Eh
Electronic Energy -10796.09417345 Eh
One Electron Energy -20022.01937827 Eh
Two Electron Energy 9225.92520482 Eh
Potential Energy -4837.72812768 Eh
Kinetic Energy 2374.74909902 Eh
Virial Ratio 2.03715337
MP2 Energy -2467.10624373 Eh
Dispersion correction -0.108588403 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 39.11189 -37.91648 1.19542
y 19.32856 -17.15572 2.17284
z -147.02396 144.66179 -2.36217
μ [Debye] 8.70546

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2462.97902866 Eh
CPCM Dielectric -0.01858835 Eh
Nuclear Repulsion 8333.11514479 Eh
MP2 Energy -2467.10624373 Eh
Dispersion correction -0.108588403 Eh

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