GENERAL INFO

Title: /3s-brettphos/3s-brettphos-38-ts-yb-c1/3s-brettphos-38-ts-yb-c1-orcasp 3s-brettphos-38-ts-yb-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3864
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 O2 2.015702
Pd1 O4 2.122397
Pd1 P31 2.247786
O2 H3 0.979547
O4 B7 1.554035
O4 H6 0.978221
O5 B7 1.435806
O5 H27 0.973664
B7 C9 1.640048
B7 O8 1.490338
O8 H26 0.973410
C9 C10 1.404661
C9 C11 1.433584
C10 C14 1.431127
C10 H21 1.100932
C11 C12 1.385155
C11 H19 1.100803
C12 H20 1.102336
C12 C13 1.428370
C13 C18 1.425258
C13 C14 1.440911
C14 C15 1.424746
C15 H24 1.101031
C15 C16 1.388974
C16 C17 1.420889
C16 H25 1.100916
C17 C18 1.389138
C17 H22 1.100570
C18 H23 1.101433
O28 H30 0.977064
O28 H29 1.019972
P31 C66 1.877585
P31 C32 1.878897
P31 C49 1.878004
C32 C33 1.536512
C32 H48 1.113172
C32 C45 1.535829
C33 H44 1.106888
C33 H43 1.107533
C33 C34 1.536226
C34 C36 1.534094
C34 H42 1.112902
C34 H35 1.110234
C36 H38 1.113631
C36 H37 1.110368
C36 C39 1.533317
C39 H40 1.110763
C39 C45 1.535659
C39 H41 1.113547
C45 H47 1.104449
C45 H46 1.112409
C49 C50 1.540358
C49 C62 1.538674
C49 H65 1.106325
C50 H61 1.105622
C50 H60 1.111985
C50 C51 1.532125
C51 H59 1.112086
C51 C53 1.531754
C51 H52 1.110691
C53 C56 1.532627
C53 H54 1.111153
C53 H55 1.111117
C56 H58 1.113918
C56 H57 1.110560
C56 C62 1.537632
C62 H63 1.108125
C62 H64 1.107831
C66 C73 1.423987
C66 C67 1.432661
C67 O117 1.363741
C67 C68 1.399590
C68 H69 1.097343
C68 C70 1.399668
C70 C72 1.399841
C70 H71 1.097392
C72 C73 1.430922
C72 O112 1.368062
C73 C74 1.508967
C74 C101 1.423328
C74 C75 1.425261
C75 C86 1.407114
C75 C76 1.525894
C76 C81 1.540877
C76 H85 1.108022
C76 C77 1.535390
C77 H78 1.110222
C77 H80 1.106695
C77 H79 1.107815
C81 H84 1.104620
C81 H82 1.109546
C81 H83 1.110497
C86 C88 1.403198
C86 H87 1.100448
C88 C99 1.403790
C88 C89 1.521685
C89 H90 1.112040
C89 C95 1.539152
C89 C91 1.537176
C91 H94 1.109900
C91 H92 1.109395
C91 H93 1.108332
C95 H97 1.109550
C95 H96 1.110113
C95 H98 1.108269
C99 H100 1.100964
C99 C101 1.405230
C101 C102 1.525332
C102 C108 1.538547
C102 C103 1.540160
C102 H107 1.109021
C103 H106 1.110127
C103 H105 1.105351
C103 H104 1.109771
C108 H110 1.109209
C108 H109 1.109206
C108 H111 1.108177
O112 C113 1.413398
C113 H116 1.113530
C113 H115 1.105595
C113 H114 1.113541
O117 C118 1.416308
C118 H119 1.112723
C118 H121 1.112750
C118 H120 1.105581

Solvation input

CPCM Dielectric -0.02011597Eh

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 -2767.67996421 Eh
Nuclear Repulsion 9792.64817394 Eh
Electronic Energy -12560.32813815 Eh
One Electron Energy -23356.55481666 Eh
Two Electron Energy 10796.22667852 Eh
Potential Energy -5446.25617414 Eh
Kinetic Energy 2678.57620993 Eh
Virial Ratio 2.03326534
MP2 Energy -2772.29529361 Eh
Dispersion correction -0.116955716 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 220.44993 -217.51922 2.93071
y -20.14599 17.52682 -2.61917
z -61.21718 61.96882 0.75164
μ [Debye] 10.17167

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2767.67996421 Eh
CPCM Dielectric -0.02011597 Eh
Nuclear Repulsion 9792.64817394 Eh
MP2 Energy -2772.29529361 Eh
Dispersion correction -0.116955716 Eh

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