GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-83-ts-t2-t3-6mps/3x-tbubrettphos-83-ts-t2-t3-6mps-orcasp 3x-tbubrettphos-83-ts-t2-t3-6mps-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3412
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H64BO8PPd
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 C2 2.006638
Pd1 O19 1.994690
Pd1 O21 2.180827
C2 C3 1.397725
C2 C17 1.432958
C3 C5 1.430923
C3 H4 1.100964
C5 C14 1.442648
C5 C6 1.427783
C6 C8 1.387179
C6 H7 1.101606
C8 C10 1.421949
C8 H9 1.100675
C10 C12 1.387444
C10 H11 1.100441
C12 H13 1.101439
C12 C14 1.425444
C14 C15 1.425829
C15 H16 1.102430
C15 C17 1.391521
C17 H18 1.100752
O19 H20 0.977145
O21 H23 1.328514
O21 H22 0.976890
O21 B27 1.825278
H23 O24 1.140909
O24 H25 0.988502
O24 H26 1.089318
B27 O30 1.478076
B27 O32 1.407625
B27 O28 1.404779
O28 H29 0.972385
O30 H31 0.978305
O32 H33 0.982643
P34 C94 1.940830
P34 C35 1.947613
P34 C48 1.893561
C35 C44 1.537176
C35 C36 1.537489
C35 C40 1.538085
C36 H37 1.111448
C36 H38 1.106549
C36 H39 1.108981
C40 H43 1.105839
C40 H42 1.097706
C40 H41 1.111321
C44 H45 1.111228
C44 H47 1.107108
C44 H46 1.100073
C48 C55 1.424705
C48 C49 1.432499
C49 C51 1.401270
C49 O50 1.362894
O50 C109 1.412652
C51 H107 1.096919
C51 C52 1.397851
C52 C53 1.397891
C52 H108 1.097356
C53 C55 1.432894
C53 O54 1.367979
O54 C113 1.412356
C55 C56 1.505877
C56 C57 1.426903
C56 C83 1.422509
C57 C58 1.532277
C57 C68 1.407322
C58 C59 1.538263
C58 H67 1.108206
C58 C63 1.542335
C59 H60 1.108817
C59 H61 1.109234
C59 H62 1.109768
C63 H65 1.109926
C63 H64 1.109545
C63 H66 1.104831
C68 C70 1.403428
C68 H69 1.098187
C70 C71 1.526766
C70 C81 1.405851
C71 H80 1.115314
C71 C72 1.531684
C71 C76 1.541272
C72 H75 1.106573
C72 H74 1.108457
C72 H73 1.110185
C76 H77 1.109978
C76 H79 1.107999
C76 H78 1.109440
C81 H82 1.102559
C81 C83 1.404754
C83 C84 1.525673
C84 C86 1.536161
C84 C90 1.540451
C84 H85 1.107219
C86 H87 1.107713
C86 H89 1.109378
C86 H88 1.110677
C90 H93 1.109530
C90 H91 1.105087
C90 H92 1.110399
C94 C95 1.537336
C94 C103 1.538818
C94 C99 1.541886
C95 H96 1.102604
C95 H98 1.111442
C95 H97 1.106742
C99 H100 1.107196
C99 H101 1.107547
C99 H102 1.111388
C103 H104 1.108621
C103 H105 1.105493
C103 H106 1.111391
C109 H110 1.106661
C109 H112 1.112816
C109 H111 1.112578
C113 H116 1.113921
C113 H115 1.113557
C113 H114 1.105710

Solvation input

CPCM Dielectric -0.02004955Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
C 1.8500
H 1.2000
O 2.2940
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2689.52825539 Eh
Nuclear Repulsion 9149.93839016 Eh
Electronic Energy -11839.46664556 Eh
One Electron Energy -21970.45764925 Eh
Two Electron Energy 10130.99100369 Eh
Potential Energy -5290.30206154 Eh
Kinetic Energy 2600.77380615 Eh
Virial Ratio 2.03412617
MP2 Energy -2693.98028879 Eh
Dispersion correction -0.111120949 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -73.18065 70.55520 -2.62545
y -112.23036 110.62577 -1.60459
z 0.75111 -0.90490 -0.15379
μ [Debye] 7.83079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2689.52825539 Eh
CPCM Dielectric -0.02004955 Eh
Nuclear Repulsion 9149.93839016 Eh
MP2 Energy -2693.98028879 Eh
Dispersion correction -0.111120949 Eh

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