GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-61-ts-t3rh-t3ob 3p-me4tbuxphos-61-ts-t3rh-t3ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/759
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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 2.052834
Pd1 P28 2.275450
Pd1 O25 1.975642
O2 B3 1.344532
B3 O5 1.395975
B3 O4 1.402074
O4 H27 0.973411
O5 H7 0.973237
H6 C8 1.100081
C8 C9 1.386029
C8 C10 1.426452
C9 H20 1.101536
C9 C13 1.431012
C10 C11 1.392177
C10 H18 1.099349
C11 H19 1.098460
C11 C12 1.425583
C12 C17 1.423767
C12 C13 1.442163
C13 C14 1.424213
C14 C15 1.387986
C14 H23 1.101391
C15 H24 1.100650
C15 C16 1.420479
C16 C17 1.387469
C16 H21 1.100485
C17 H22 1.100819
O25 H26 0.978544
P28 C42 1.974143
P28 C29 1.937570
P28 C55 1.893197
C29 C30 1.539416
C29 C38 1.538529
C29 C34 1.540345
C30 H32 1.107075
C30 H33 1.104189
C30 H31 1.110349
C34 H36 1.107083
C34 H37 1.107954
C34 H35 1.111140
C38 H40 1.102903
C38 H41 1.104761
C38 H39 1.110775
C42 C47 1.544088
C42 C51 1.538440
C42 C43 1.546498
C43 H44 1.106406
C43 H45 1.111254
C43 H46 1.103556
C47 H50 1.103499
C47 H49 1.110275
C47 H48 1.106074
C51 H52 1.111282
C51 H53 1.107134
C51 H54 1.106593
C55 C56 1.425992
C55 C62 1.435048
C56 C57 1.502998
C56 C58 1.420145
C57 H105 1.106881
C57 H103 1.092707
C57 H104 1.111781
C58 C101 1.511226
C58 C59 1.410645
C59 C102 1.509154
C59 C60 1.419928
C60 C61 1.515106
C60 C62 1.427013
C61 H107 1.107610
C61 H108 1.110716
C61 H106 1.101124
C62 C63 1.509146
C63 C90 1.429941
C63 C64 1.426617
C64 C75 1.408178
C64 C65 1.530726
C65 C71 1.540134
C65 H70 1.105271
C65 C66 1.536228
C66 H69 1.110867
C66 H68 1.107490
C66 H67 1.105169
C71 H74 1.105080
C71 H72 1.109507
C71 H73 1.109999
C75 H76 1.100198
C75 C77 1.402049
C77 C88 1.404331
C77 C78 1.523447
C78 C84 1.536495
C78 C80 1.540173
C78 H79 1.112330
C80 H83 1.111078
C80 H82 1.109749
C80 H81 1.109005
C84 H85 1.109335
C84 H86 1.108315
C84 H87 1.109632
C88 C90 1.404937
C88 H89 1.099477
C90 C91 1.531877
C91 C97 1.541507
C91 C93 1.535233
C91 H92 1.106883
C93 H96 1.109043
C93 H94 1.104070
C93 H95 1.110267
C97 H98 1.105008
C97 H99 1.110149
C97 H100 1.109932
C101 H111 1.110228
C101 H109 1.102765
C101 H110 1.110392
C102 H112 1.107175
C102 H114 1.112071
C102 H113 1.104070

Solvation input

CPCM Dielectric -0.01614373Eh

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
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2465.30777542 Eh
Nuclear Repulsion 8433.35158529 Eh
Electronic Energy -10898.65936071 Eh
One Electron Energy -20227.69427725 Eh
Two Electron Energy 9329.03491654 Eh
Potential Energy -4842.36103018 Eh
Kinetic Energy 2377.05325476 Eh
Virial Ratio 2.03712770
MP2 Energy -2469.47107084 Eh
Dispersion correction -0.112271437 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 113.68220 -113.21741 0.46479
y -27.89558 27.28651 -0.60907
z 24.89287 -22.76845 2.12442
μ [Debye] 5.74027

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.30777542 Eh
CPCM Dielectric -0.01614373 Eh
Nuclear Repulsion 8433.35158529 Eh
MP2 Energy -2469.47107084 Eh
Dispersion correction -0.112271437 Eh

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