GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-62-t3ob-rh 3o-tbubrettphos-62-t3ob-rh-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/805
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 O25 2.003968
Pd1 O2 2.116380
Pd1 O5 2.260686
Pd1 P28 2.257062
O2 B3 1.341952
B3 O4 1.377002
B3 O5 1.436094
O4 H27 0.973570
O5 H7 0.979497
H6 C8 1.100600
C8 C10 1.422308
C8 C9 1.387077
C9 C13 1.426134
C9 H20 1.101404
C10 H18 1.100481
C10 C11 1.389371
C11 H19 1.103452
C11 C12 1.430064
C12 C13 1.443129
C12 C17 1.425898
C13 C14 1.425748
C14 C15 1.386917
C14 H23 1.101314
C15 C16 1.421266
C15 H24 1.100965
C16 C17 1.386400
C16 H21 1.100816
C17 H22 1.098342
O25 H26 0.980667
P28 C55 1.889410
P28 C42 1.931594
P28 C29 1.947042
C29 C38 1.537659
C29 C34 1.537274
C29 C30 1.542755
C30 H31 1.111044
C30 H32 1.107567
C30 H33 1.104093
C34 H36 1.106109
C34 H35 1.111075
C34 H37 1.106355
C38 H41 1.099228
C38 H39 1.110760
C38 H40 1.106869
C42 C51 1.539011
C42 C47 1.537927
C42 C43 1.542566
C43 H46 1.107667
C43 H44 1.110830
C43 H45 1.106822
C47 H48 1.111158
C47 H50 1.102394
C47 H49 1.105694
C51 H54 1.108434
C51 H53 1.103187
C51 H52 1.110988
C55 C56 1.430558
C55 C62 1.426661
C56 O57 1.363672
C56 C58 1.400683
O57 C103 1.412908
C58 C59 1.397972
C58 H101 1.096952
C59 C60 1.398902
C59 H102 1.097309
C60 O61 1.367351
C60 C62 1.429987
O61 C107 1.413576
C62 C63 1.504619
C63 C64 1.427603
C63 C90 1.421203
C64 C65 1.529921
C64 C75 1.406693
C65 H70 1.108471
C65 C66 1.537137
C65 C71 1.541740
C66 H69 1.109878
C66 H68 1.109072
C66 H67 1.107430
C71 H72 1.109715
C71 H74 1.105039
C71 H73 1.110235
C75 C77 1.406921
C75 H76 1.101813
C77 C78 1.522268
C77 C88 1.401527
C78 H79 1.113211
C78 C80 1.540808
C78 C84 1.533561
C80 H81 1.108176
C80 H82 1.109878
C80 H83 1.108365
C84 H87 1.108565
C84 H86 1.108840
C84 H85 1.109600
C88 H89 1.098857
C88 C90 1.407964
C90 C91 1.526671
C91 H92 1.109101
C91 C97 1.542126
C91 C93 1.535023
C93 H95 1.105737
C93 H94 1.109324
C93 H96 1.109933
C97 H98 1.104329
C97 H99 1.110213
C97 H100 1.109865
C103 H106 1.106472
C103 H105 1.112358
C103 H104 1.112864
C107 H108 1.105589
C107 H110 1.113314
C107 H109 1.113642

Solvation input

CPCM Dielectric -0.01818494Eh

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
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2537.08790629 Eh
Nuclear Repulsion 8390.64860525 Eh
Electronic Energy -10927.73651154 Eh
One Electron Energy -20244.70891804 Eh
Two Electron Energy 9316.97240650 Eh
Potential Energy -4985.78004541 Eh
Kinetic Energy 2448.69213912 Eh
Virial Ratio 2.03609918
MP2 Energy -2541.28615106 Eh
Dispersion correction -0.105423113 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 65.63500 -62.63671 2.99829
y -43.51597 44.01203 0.49606
z 15.91430 -15.93033 -0.01602
μ [Debye] 7.72476

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.08790629 Eh
CPCM Dielectric -0.01818494 Eh
Nuclear Repulsion 8390.64860525 Eh
MP2 Energy -2541.28615106 Eh
Dispersion correction -0.105423113 Eh

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