GENERAL INFO

Title: /3i-xphos/3i-xphos-35-ts-ya-c1 3i-xphos-35-ts-ya-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1107
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 2.234198
Pd1 O2 2.083007
Pd1 O7 2.028733
O2 H4 0.979042
O2 B5 1.577923
O3 B5 1.462225
O3 H27 0.972434
B5 O6 1.438865
B5 C9 1.643446
O6 H26 0.971156
O7 H8 0.997106
C9 C11 1.436862
C9 C10 1.407042
C10 H21 1.104066
C10 C14 1.431715
C11 H19 1.100993
C11 C12 1.382991
C12 C13 1.431157
C12 H20 1.102539
C13 C18 1.423759
C13 C14 1.443342
C14 C15 1.425954
C15 C16 1.389356
C15 H24 1.101063
C16 C17 1.419729
C16 H25 1.100616
C17 C18 1.390149
C17 H22 1.100494
C18 H23 1.101748
P28 C46 1.860527
P28 C29 1.880907
P28 C63 1.844953
C29 H45 1.113911
C29 C42 1.539345
C29 C30 1.538011
C30 H40 1.112245
C30 C31 1.532785
C30 H41 1.106255
C31 H39 1.107912
C31 C33 1.531493
C31 H32 1.110209
C33 H35 1.113917
C33 H34 1.110127
C33 C36 1.532606
C36 H38 1.112854
C36 H37 1.110303
C36 C42 1.536791
C42 H43 1.112196
C42 H44 1.108125
C46 C59 1.541794
C46 H62 1.114491
C46 C47 1.539449
C47 H57 1.108684
C47 H58 1.109663
C47 C48 1.534616
C48 H49 1.110298
C48 H56 1.114606
C48 C50 1.533924
C50 H52 1.112359
C50 H51 1.110377
C50 C53 1.533609
C53 C59 1.533997
C53 H54 1.110205
C53 H55 1.114455
C59 H61 1.110570
C59 H60 1.109652
C63 C64 1.413248
C63 C72 1.421172
C64 C66 1.399630
C64 H65 1.099903
C66 C68 1.402597
C66 H67 1.100292
C68 C70 1.400048
C68 H69 1.100482
C70 H71 1.100146
C70 C72 1.414562
C72 C73 1.507594
C73 C100 1.427651
C73 C74 1.431596
C74 C85 1.403484
C74 C75 1.525845
C75 H84 1.109063
C75 C80 1.535056
C75 C76 1.541361
C76 H79 1.109973
C76 H78 1.107211
C76 H77 1.109548
C80 H83 1.108990
C80 H82 1.110301
C80 H81 1.109315
C85 C87 1.408672
C85 H86 1.100371
C87 C90 1.522453
C87 C88 1.400918
C88 H89 1.101136
C88 C100 1.409107
C90 C91 1.538938
C90 C95 1.538551
C90 H99 1.112029
C91 H92 1.109388
C91 H94 1.109904
C91 H93 1.108489
C95 H96 1.110963
C95 H97 1.107422
C95 H98 1.109386
C100 C101 1.525218
C101 C107 1.540257
C101 H102 1.108373
C101 C103 1.534335
C103 H104 1.106647
C103 H105 1.108796
C103 H106 1.109304
C107 H109 1.109639
C107 H110 1.109652
C107 H108 1.107329

Solvation input

CPCM Dielectric -0.01805801Eh

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 -2462.97755304 Eh
Nuclear Repulsion 8299.51920579 Eh
Electronic Energy -10762.49675883 Eh
One Electron Energy -19955.46120061 Eh
Two Electron Energy 9192.96444178 Eh
Potential Energy -4837.79085415 Eh
Kinetic Energy 2374.81330111 Eh
Virial Ratio 2.03712471
MP2 Energy -2467.10024433 Eh
Dispersion correction -0.108271818 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.81221 9.71399 -0.09822
y -39.91549 38.19837 -1.71712
z -64.59937 61.36845 -3.23093
μ [Debye] 9.30348

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2462.97755304 Eh
CPCM Dielectric -0.01805801 Eh
Nuclear Repulsion 8299.51920579 Eh
MP2 Energy -2467.10024433 Eh
Dispersion correction -0.108271818 Eh

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