GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-68-ts-t3ob-2h2o-t4ob 3p-me4tbuxphos-68-ts-t3ob-2h2o-t4ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/753
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C33H60BO6PPd
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 O6 2.003860
Pd1 O4 2.157257
Pd1 O2 2.092996
Pd1 P16 2.275254
O2 B3 1.441792
B3 O8 1.601906
B3 O4 1.528783
B3 O5 1.417610
O4 H11 0.980758
O5 H12 0.976510
O6 H7 0.978270
O8 H10 0.977665
O8 H9 1.119534
O13 H14 0.976168
O13 H15 1.106820
P16 C17 1.930914
P16 C90 1.966781
P16 C30 1.900899
C17 C18 1.541141
C17 C26 1.537187
C17 C22 1.539942
C18 H21 1.107484
C18 H20 1.107932
C18 H19 1.111022
C22 H25 1.108434
C22 H24 1.106205
C22 H23 1.110989
C26 H28 1.110911
C26 H27 1.105504
C26 H29 1.104018
C30 C31 1.436933
C30 C85 1.424747
C31 C32 1.427049
C31 C47 1.512495
C32 C37 1.419678
C32 C33 1.515660
C33 H34 1.108401
C33 H36 1.110168
C33 H35 1.101118
C37 C42 1.410168
C37 C38 1.509309
C38 H39 1.103489
C38 H40 1.111824
C38 H41 1.107697
C42 C43 1.511201
C42 C85 1.420622
C43 H44 1.102708
C43 H45 1.110608
C43 H46 1.109802
C47 C74 1.427257
C47 C48 1.430205
C48 C59 1.408142
C48 C49 1.528070
C49 C50 1.539498
C49 C54 1.534779
C49 H58 1.104911
C50 H51 1.109742
C50 H52 1.104652
C50 H53 1.109330
C54 H55 1.107733
C54 H56 1.110572
C54 H57 1.106901
C59 H60 1.099466
C59 C61 1.407574
C61 C62 1.521989
C61 C72 1.403277
C62 C68 1.538631
C62 H67 1.112476
C62 C63 1.538534
C63 H64 1.109387
C63 H65 1.110631
C63 H66 1.108338
C68 H70 1.109939
C68 H69 1.109468
C68 H71 1.108619
C72 H73 1.102477
C72 C74 1.408401
C74 C75 1.529324
C75 C81 1.537037
C75 C76 1.540792
C75 H80 1.107366
C76 H78 1.110112
C76 H79 1.109662
C76 H77 1.105292
C81 H84 1.110122
C81 H82 1.105775
C81 H83 1.109154
C85 C86 1.501682
C86 H88 1.111895
C86 H87 1.092483
C86 H89 1.106866
C90 C95 1.537892
C90 C91 1.547762
C90 C99 1.543178
C91 H93 1.110050
C91 H92 1.106193
C91 H94 1.102092
C95 H96 1.107055
C95 H97 1.109954
C95 H98 1.105227
C99 H101 1.105946
C99 H102 1.103886
C99 H100 1.110260

Solvation input

CPCM Dielectric -0.01435337Eh

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
P 2.1200
C 1.8500

Total SCF energy

Value Units
Total Energy -2233.12539520 Eh
Nuclear Repulsion 6943.89890989 Eh
Electronic Energy -9177.02430508 Eh
One Electron Energy -16945.39882210 Eh
Two Electron Energy 7768.37451701 Eh
Potential Energy -4379.17537145 Eh
Kinetic Energy 2146.04997626 Eh
Virial Ratio 2.04057474
MP2 Energy -2236.83024211 Eh
Dispersion correction -0.097174532 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -69.71843 67.36128 -2.35714
y -106.79361 105.97520 -0.81840
z -61.68720 60.67134 -1.01586
μ [Debye] 6.84772

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2233.1253952 Eh
CPCM Dielectric -0.01435337 Eh
Nuclear Repulsion 6943.89890989 Eh
MP2 Energy -2236.83024211 Eh
Dispersion correction -0.097174532 Eh

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