GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-59-t2-2h2o/3x-tbubrettphos-59-t2-2h2o-orcasp 3x-tbubrettphos-59-t2-2h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3460
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 O7 2.029146
Pd1 C12 2.003522
Pd1 O2 2.168071
O2 B4 1.408475
O2 H3 0.992769
B4 O31 1.345353
B4 O6 1.384273
O5 H29 0.973820
O5 H33 1.017767
O6 H30 0.973478
O7 H8 0.979737
O9 H10 1.027207
O9 H11 0.973014
C12 C13 1.393747
C12 C14 1.427222
C13 H24 1.097492
C13 C17 1.428278
C14 C15 1.388447
C14 H22 1.095579
C15 H23 1.102362
C15 C16 1.425115
C16 C17 1.441358
C16 C21 1.425442
C17 C18 1.426751
C18 H27 1.101975
C18 C19 1.387533
C19 H28 1.100831
C19 C20 1.421824
C20 H25 1.100684
C20 C21 1.387662
C21 H26 1.101683
O31 H32 1.013983
P34 C48 1.893636
P34 C104 1.935128
P34 C35 1.939107
C35 C40 1.538636
C35 C36 1.536903
C35 C44 1.536348
C36 H39 1.111137
C36 H38 1.106453
C36 H37 1.107179
C40 H41 1.101646
C40 H42 1.105781
C40 H43 1.110131
C44 H45 1.111345
C44 H46 1.098986
C44 H47 1.106327
C48 C65 1.425662
C48 C49 1.430800
C49 O50 1.362366
C49 C55 1.402156
O50 C51 1.412453
C51 H52 1.112606
C51 H54 1.106590
C51 H53 1.112931
C55 H56 1.097053
C55 C57 1.398514
C57 H64 1.097370
C57 C58 1.398721
C58 C65 1.428612
C58 O59 1.368752
O59 C60 1.413569
C60 H61 1.105766
C60 H62 1.113222
C60 H63 1.113687
C65 C66 1.503438
C66 C67 1.431054
C66 C93 1.418474
C67 C68 1.531393
C67 C78 1.407987
C68 C69 1.534577
C68 C73 1.542979
C68 H77 1.107889
C69 H70 1.104702
C69 H72 1.108811
C69 H71 1.108780
C73 H74 1.110071
C73 H75 1.104677
C73 H76 1.109453
C78 C80 1.411602
C78 H79 1.101103
C80 C81 1.523839
C80 C91 1.401257
C81 C82 1.531840
C81 C86 1.541747
C81 H90 1.114320
C82 H84 1.108970
C82 H83 1.108300
C82 H85 1.108955
C86 H88 1.109392
C86 H87 1.107274
C86 H89 1.107525
C91 C93 1.410309
C91 H92 1.098642
C93 C94 1.526620
C94 C100 1.541224
C94 H95 1.109288
C94 C96 1.534578
C96 H97 1.110495
C96 H98 1.109011
C96 H99 1.105889
C100 H101 1.104476
C100 H103 1.109745
C100 H102 1.110069
C104 C109 1.535947
C104 C113 1.538261
C104 C105 1.540664
C105 H107 1.111055
C105 H108 1.106969
C105 H106 1.102823
C109 H111 1.111646
C109 H112 1.103346
C109 H110 1.106785
C113 H116 1.111450
C113 H115 1.104947
C113 H114 1.108639

Solvation input

CPCM Dielectric -0.01936181Eh

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 -2689.59473381 Eh
Nuclear Repulsion 9170.97548283 Eh
Electronic Energy -11860.57021663 Eh
One Electron Energy -22014.59705332 Eh
Two Electron Energy 10154.02683669 Eh
Potential Energy -5290.52541760 Eh
Kinetic Energy 2600.93068380 Eh
Virial Ratio 2.03408936
MP2 Energy -2694.04605837 Eh
Dispersion correction -0.112005027 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -71.57501 68.14695 -3.42806
y 76.49245 -75.50724 0.98521
z -5.49599 5.25253 -0.24346
μ [Debye] 9.08725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2689.59473381 Eh
CPCM Dielectric -0.01936181 Eh
Nuclear Repulsion 9170.97548283 Eh
MP2 Energy -2694.04605837 Eh
Dispersion correction -0.112005027 Eh

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