GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-25-ts-t5-t6 3o-tbubrettphos-25-ts-t5-t6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/817
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 O27 1.996166
Pd1 P31 2.350887
Pd1 C10 2.144561
Pd1 O2 2.122075
O2 H3 0.975862
O2 B4 1.526158
B4 O5 1.438035
B4 O7 1.559645
B4 O6 1.427281
O5 H30 0.972105
O6 H29 0.971877
O7 H9 0.976661
O7 H8 1.238737
H8 C10 1.443109
C10 C11 1.400573
C10 C12 1.436552
C11 H22 1.103585
C11 C15 1.425017
C12 C13 1.385617
C12 H20 1.101795
C13 H21 1.102177
C13 C14 1.428087
C14 C19 1.424525
C14 C15 1.443961
C15 C16 1.426646
C16 H25 1.101617
C16 C17 1.387089
C17 H26 1.100710
C17 C18 1.421563
C18 H23 1.100733
C18 C19 1.388196
C19 H24 1.101530
O27 H28 0.977902
P31 C45 1.936464
P31 C32 1.935677
P31 C58 1.905098
C32 C37 1.551114
C32 C41 1.535562
C32 C33 1.529877
C33 H36 1.106792
C33 H35 1.102342
C33 H34 1.111299
C37 H40 1.102986
C37 H38 1.109730
C37 H39 1.108391
C41 H42 1.110523
C41 H44 1.107472
C41 H43 1.101402
C45 C46 1.539469
C45 C54 1.540893
C45 C50 1.534530
C46 H47 1.107074
C46 H49 1.110612
C46 H48 1.105189
C50 H51 1.111268
C50 H52 1.107514
C50 H53 1.104779
C54 H55 1.111085
C54 H57 1.104711
C54 H56 1.105833
C58 C75 1.430875
C58 C59 1.440352
C59 O70 1.355820
C59 C60 1.400499
C60 C62 1.394255
C60 H61 1.096492
C62 H63 1.097355
C62 C64 1.399218
C64 C75 1.428896
C64 O65 1.371748
O65 C66 1.413256
C66 H67 1.113387
C66 H69 1.113744
C66 H68 1.105833
O70 C71 1.412278
C71 H72 1.106921
C71 H73 1.113353
C71 H74 1.111283
C75 C76 1.505016
C76 C77 1.429507
C76 C103 1.420525
C77 C78 1.531338
C77 C88 1.404654
C78 C79 1.541947
C78 C84 1.538601
C78 H83 1.111497
C79 H81 1.109993
C79 H82 1.109083
C79 H80 1.104506
C84 H86 1.109513
C84 H85 1.108514
C84 H87 1.106648
C88 C90 1.405726
C88 H89 1.100502
C90 C93 1.521400
C90 C91 1.402212
C91 C103 1.408369
C91 H92 1.101818
C93 H94 1.112214
C93 C95 1.539374
C93 C99 1.536710
C95 H96 1.108595
C95 H98 1.109650
C95 H97 1.110034
C99 H100 1.108323
C99 H102 1.109291
C99 H101 1.109749
C103 C104 1.527737
C104 C110 1.538051
C104 C106 1.541622
C104 H105 1.108674
C106 H107 1.109731
C106 H109 1.104169
C106 H108 1.110120
C110 H112 1.108888
C110 H113 1.109545
C110 H111 1.105689

Solvation input

CPCM Dielectric -0.01962324Eh

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 -2613.28694467 Eh
Nuclear Repulsion 8569.37474874 Eh
Electronic Energy -11182.66169341 Eh
One Electron Energy -20705.26562296 Eh
Two Electron Energy 9522.60392955 Eh
Potential Energy -5137.95135778 Eh
Kinetic Energy 2524.66441312 Eh
Virial Ratio 2.03510270
MP2 Energy -2617.61482333 Eh
Dispersion correction -0.105213619 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 193.77006 -191.71411 2.05595
y -60.67426 61.22761 0.55335
z 19.53159 -19.31835 0.21324
μ [Debye] 5.43886

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.28694467 Eh
CPCM Dielectric -0.01962324 Eh
Nuclear Repulsion 8569.37474874 Eh
MP2 Energy -2617.61482333 Eh
Dispersion correction -0.105213619 Eh

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