GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-65-t4ob/3x-tbubrettphos-65-t4ob-orcasp 3x-tbubrettphos-65-t4ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3448
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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 1.997061
Pd1 O22 2.050272
Pd1 P28 2.294370
O2 H3 0.978279
H4 C5 1.097006
C5 C7 1.428245
C5 C6 1.381225
C6 H17 1.101451
C6 C10 1.431565
C7 C8 1.404996
C7 H15 1.098660
C8 C9 1.431909
C8 H16 1.101567
C9 C10 1.439889
C9 C14 1.421343
C10 C11 1.422247
C11 H20 1.101360
C11 C12 1.389125
C12 H21 1.100795
C12 C13 1.419009
C13 H18 1.100587
C13 C14 1.389259
C14 H19 1.100930
O22 B23 1.340900
B23 O24 1.399172
B23 O26 1.405119
O24 H25 0.973675
O26 H27 0.973957
P28 C42 1.884967
P28 C98 1.937018
P28 C29 1.951218
C29 C38 1.545266
C29 C34 1.538190
C29 C30 1.539075
C30 H32 1.105843
C30 H31 1.111246
C30 H33 1.105492
C34 H37 1.105513
C34 H35 1.110692
C34 H36 1.100083
C38 H40 1.104110
C38 H41 1.108122
C38 H39 1.111323
C42 C43 1.431608
C42 C59 1.426671
C43 O54 1.363658
C43 C44 1.400526
C44 H45 1.096915
C44 C46 1.397498
C46 H47 1.097328
C46 C48 1.398716
C48 C59 1.433674
C48 O49 1.367544
O49 C50 1.412263
C50 H52 1.105708
C50 H53 1.113610
C50 H51 1.113860
O54 C55 1.412683
C55 H56 1.112320
C55 H57 1.106424
C55 H58 1.112939
C59 C60 1.509129
C60 C61 1.429384
C60 C87 1.419962
C61 C62 1.530382
C61 C72 1.406831
C62 C67 1.537797
C62 C63 1.540840
C62 H71 1.107099
C63 H64 1.109618
C63 H66 1.106154
C63 H65 1.110235
C67 H68 1.109167
C67 H69 1.110146
C67 H70 1.107607
C72 C74 1.404404
C72 H73 1.101728
C74 C75 1.524182
C74 C85 1.403267
C75 H80 1.112545
C75 C81 1.535627
C75 C76 1.540903
C76 H78 1.109824
C76 H79 1.110032
C76 H77 1.108311
C81 H84 1.107598
C81 H82 1.109100
C81 H83 1.109725
C85 C87 1.408089
C85 H86 1.101497
C87 C88 1.524309
C88 C90 1.540609
C88 H89 1.107293
C88 C94 1.536412
C90 H92 1.110357
C90 H91 1.105773
C90 H93 1.109672
C94 H96 1.110430
C94 H95 1.107567
C94 H97 1.110028
C98 C99 1.537254
C98 C103 1.539819
C98 C107 1.541462
C99 H100 1.103219
C99 H102 1.111329
C99 H101 1.106667
C103 H106 1.111262
C103 H104 1.108387
C103 H105 1.105717
C107 H109 1.103350
C107 H108 1.106119
C107 H110 1.110332

Solvation input

CPCM Dielectric -0.01763348Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2537.08368650 Eh
Nuclear Repulsion 8521.71705359 Eh
Electronic Energy -11058.80074009 Eh
One Electron Energy -20507.41357177 Eh
Two Electron Energy 9448.61283168 Eh
Potential Energy -4985.79666098 Eh
Kinetic Energy 2448.71297448 Eh
Virial Ratio 2.03608864
MP2 Energy -2541.28936113 Eh
Dispersion correction -0.108003259 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -117.11022 114.04869 -3.06154
y 47.03492 -47.26308 -0.22816
z 36.44849 -35.79018 0.65831
μ [Debye] 7.98078

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.0836865 Eh
CPCM Dielectric -0.01763348 Eh
Nuclear Repulsion 8521.71705359 Eh
MP2 Energy -2541.28936113 Eh
Dispersion correction -0.108003259 Eh

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