GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-23-ts-c5-c6/3x-tbubrettphos-23-ts-c5-c6-orcasp 3x-tbubrettphos-23-ts-c5-c6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3480
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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 2.142617
Pd1 O27 2.042658
Pd1 P31 2.294831
Pd1 C10 2.160854
O2 B4 1.524011
O2 H3 0.997669
B4 O7 1.545216
B4 O5 1.436930
B4 O6 1.451031
O5 H29 0.971368
O6 H30 0.972151
O7 H9 0.978228
O7 H8 1.332371
H8 C10 1.369927
C10 C11 1.403514
C10 C12 1.431260
C11 C15 1.423399
C11 H22 1.102507
C12 H20 1.096200
C12 C13 1.384190
C13 H21 1.101875
C13 C14 1.425668
C14 C19 1.424770
C14 C15 1.444485
C15 C16 1.427849
C16 H25 1.101504
C16 C17 1.386980
C17 H26 1.100626
C17 C18 1.422543
C18 C19 1.388040
C18 H23 1.100772
C19 H24 1.101528
O27 H28 0.983530
P31 C58 1.924714
P31 C32 1.952395
P31 C45 1.927195
C32 C33 1.540247
C32 C37 1.540733
C32 C41 1.530528
C33 H35 1.110641
C33 H36 1.104796
C33 H34 1.106538
C37 H40 1.110791
C37 H39 1.105597
C37 H38 1.103243
C41 H43 1.107313
C41 H42 1.102908
C41 H44 1.111059
C45 C46 1.534413
C45 C50 1.545032
C45 C54 1.533229
C46 H48 1.107793
C46 H47 1.099790
C46 H49 1.110330
C50 H51 1.108533
C50 H52 1.111032
C50 H53 1.102050
C54 H57 1.100868
C54 H55 1.106154
C54 H56 1.110958
C58 C59 1.441326
C58 C75 1.437585
C59 O70 1.356258
C59 C60 1.399595
C60 H61 1.096596
C60 C62 1.393758
C62 C64 1.398120
C62 H63 1.097115
C64 O65 1.372083
C64 C75 1.433577
O65 C66 1.413692
C66 H69 1.105759
C66 H67 1.113269
C66 H68 1.113598
O70 C71 1.414123
C71 H74 1.110296
C71 H72 1.113031
C71 H73 1.105510
C75 C76 1.515799
C76 C103 1.430167
C76 C77 1.424189
C77 C88 1.408112
C77 C78 1.526011
C78 C84 1.538752
C78 C79 1.541412
C78 H83 1.106760
C79 H81 1.104394
C79 H82 1.110084
C79 H80 1.109742
C84 H86 1.109288
C84 H87 1.107267
C84 H85 1.108735
C88 C90 1.401000
C88 H89 1.101314
C90 C93 1.520807
C90 C91 1.404049
C91 H92 1.100581
C91 C103 1.404804
C93 C99 1.539526
C93 H94 1.112229
C93 C95 1.536540
C95 H97 1.109226
C95 H96 1.109751
C95 H98 1.108343
C99 H102 1.110068
C99 H101 1.108614
C99 H100 1.109624
C103 C104 1.529295
C104 C106 1.542634
C104 C110 1.537875
C104 H105 1.106609
C106 H107 1.110129
C106 H109 1.103609
C106 H108 1.109955
C110 H112 1.109467
C110 H113 1.105741
C110 H111 1.108688

Solvation input

CPCM Dielectric -0.02011063Eh

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 -2613.27637845 Eh
Nuclear Repulsion 8710.95998522 Eh
Electronic Energy -11324.23636368 Eh
One Electron Energy -20987.52817352 Eh
Two Electron Energy 9663.29180985 Eh
Potential Energy -5137.92764635 Eh
Kinetic Energy 2524.65126790 Eh
Virial Ratio 2.03510390
MP2 Energy -2617.61506454 Eh
Dispersion correction -0.108429849 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -230.15452 227.29141 -2.86311
y -64.13263 61.41212 -2.72051
z 40.24573 -40.96900 -0.72327
μ [Debye] 10.20577

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.27637845 Eh
CPCM Dielectric -0.02011063 Eh
Nuclear Repulsion 8710.95998522 Eh
MP2 Energy -2617.61506454 Eh
Dispersion correction -0.108429849 Eh

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