GENERAL INFO

Title: /3s-brettphos/3s-brettphos-37-yb/3s-brettphos-37-yb-orcasp 3s-brettphos-37-yb-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3866
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H66BO7PPd
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 O4 2.125920
Pd1 O2 1.999847
Pd1 O28 2.129184
Pd1 P31 2.259215
O2 H3 0.979883
O4 B7 1.541924
O4 H6 0.986021
O5 B7 1.431373
O5 H26 0.974590
B7 C9 1.627921
B7 O8 1.517897
O8 H27 0.972799
C9 C10 1.393031
C9 C11 1.432893
C10 H21 1.103648
C10 C14 1.426284
C11 H19 1.102444
C11 C12 1.387011
C12 C13 1.426829
C12 H20 1.102398
C13 C18 1.425623
C13 C14 1.442584
C14 C15 1.426318
C15 H24 1.101783
C15 C16 1.388016
C16 H25 1.100944
C16 C17 1.421606
C17 C18 1.388300
C17 H22 1.100726
C18 H23 1.101890
O28 H29 0.988187
O28 H30 1.051563
P31 C32 1.872528
P31 C49 1.870193
P31 C95 1.872806
C32 C46 1.536469
C32 H45 1.110999
C32 C33 1.537827
C33 C34 1.533315
C33 H44 1.110910
C33 H43 1.106871
C34 H36 1.112745
C34 C37 1.533522
C34 H35 1.110565
C37 H38 1.110340
C37 H39 1.113605
C37 C40 1.533682
C40 C46 1.537972
C40 H42 1.110585
C40 H41 1.112807
C46 H48 1.108313
C46 H47 1.111324
C49 C50 1.430985
C49 C56 1.418416
C50 C51 1.401968
C50 O117 1.364548
C51 C53 1.400201
C51 H52 1.097222
C53 H54 1.097538
C53 C55 1.399691
C55 C56 1.426956
C55 O112 1.366961
C56 C57 1.501377
C57 C58 1.421422
C57 C84 1.428488
C58 C69 1.412355
C58 C59 1.528946
C59 C60 1.541072
C59 H68 1.110315
C59 C64 1.538554
C60 H63 1.110087
C60 H62 1.109589
C60 H61 1.105020
C64 H67 1.107736
C64 H65 1.109012
C64 H66 1.109365
C69 H70 1.101763
C69 C71 1.405037
C71 C72 1.521436
C71 C82 1.405347
C72 C74 1.538119
C72 H73 1.112563
C72 C78 1.539095
C74 H76 1.109735
C74 H75 1.109342
C74 H77 1.108602
C78 H80 1.107951
C78 H81 1.109836
C78 H79 1.109583
C82 C84 1.405441
C82 H83 1.098035
C84 C85 1.530679
C85 C91 1.534561
C85 C87 1.542046
C85 H86 1.110770
C87 H90 1.109865
C87 H88 1.109218
C87 H89 1.103376
C91 H93 1.110374
C91 H92 1.107612
C91 H94 1.103934
C95 C96 1.543965
C95 H108 1.108416
C95 C109 1.542266
C96 H98 1.107449
C96 H97 1.111185
C96 C99 1.533486
C99 H101 1.114862
C99 H100 1.110501
C99 C102 1.532748
C102 H103 1.113428
C102 C105 1.531187
C102 H104 1.110546
C105 H106 1.108444
C105 H107 1.114112
C105 C109 1.534500
C109 H111 1.105036
C109 H110 1.109939
O112 C113 1.413486
C113 H116 1.113655
C113 H115 1.105507
C113 H114 1.113395
O117 C118 1.412788
C118 H121 1.112709
C118 H119 1.113088
C118 H120 1.105977

Solvation input

CPCM Dielectric -0.01986661Eh

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 -2767.71729265 Eh
Nuclear Repulsion 9853.00023251 Eh
Electronic Energy -12620.71752516 Eh
One Electron Energy -23477.96870752 Eh
Two Electron Energy 10857.25118236 Eh
Potential Energy -5446.17594394 Eh
Kinetic Energy 2678.45865129 Eh
Virial Ratio 2.03332463
MP2 Energy -2772.33050299 Eh
Dispersion correction -0.116788127 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 80.52442 -75.67547 4.84895
y -39.09539 37.37536 -1.72003
z 27.35023 -26.35205 0.99817
μ [Debye] 13.32135

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2767.71729265 Eh
CPCM Dielectric -0.01986661 Eh
Nuclear Repulsion 9853.00023251 Eh
MP2 Energy -2772.33050299 Eh
Dispersion correction -0.116788127 Eh

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