GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-38-ts-yb-c1/3w-tbuxphos-38-ts-yb-c1-orcasp 3w-tbuxphos-38-ts-yb-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3582
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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 2.085142
Pd1 P31 2.286571
Pd1 O2 1.986424
O2 H3 0.984286
O4 H6 0.981384
O4 B7 1.543814
O5 B7 1.446536
O5 H27 0.971848
B7 C9 1.652027
B7 O8 1.470397
O8 H26 0.975366
C9 C11 1.438341
C9 C10 1.403207
C10 H21 1.099881
C10 C14 1.426362
C11 C12 1.384565
C11 H19 1.102058
C12 H20 1.102280
C12 C13 1.429582
C13 C14 1.441999
C13 C18 1.423409
C14 C15 1.425179
C15 H24 1.101424
C15 C16 1.388702
C16 C17 1.421065
C16 H25 1.100734
C17 H22 1.100812
C17 C18 1.389478
C18 H23 1.101638
O28 H29 1.003027
O28 H30 0.977675
P31 C45 1.938124
P31 C32 1.918469
P31 C58 1.871235
C32 C41 1.534309
C32 C33 1.540523
C32 C37 1.534801
C33 H35 1.106129
C33 H36 1.110103
C33 H34 1.110248
C37 H40 1.108886
C37 H38 1.104591
C37 H39 1.106048
C41 H42 1.106565
C41 H44 1.106428
C41 H43 1.110938
C45 C46 1.538887
C45 C54 1.540656
C45 C50 1.543540
C46 H48 1.105931
C46 H49 1.110664
C46 H47 1.105766
C50 H52 1.110819
C50 H53 1.105889
C50 H51 1.105960
C54 H57 1.110605
C54 H55 1.107144
C54 H56 1.106822
C58 C59 1.426591
C58 C104 1.417597
C59 C60 1.501080
C59 C98 1.416311
C60 C87 1.423654
C60 C61 1.424735
C61 C72 1.410949
C61 C62 1.532603
C62 C63 1.537495
C62 C68 1.542116
C62 H67 1.109577
C63 H66 1.108685
C63 H65 1.107855
C63 H64 1.109696
C68 H71 1.109455
C68 H69 1.106244
C68 H70 1.109752
C72 C74 1.405017
C72 H73 1.098668
C74 C75 1.407404
C74 C77 1.524152
C75 C87 1.405958
C75 H76 1.100544
C77 H86 1.113575
C77 C78 1.541820
C77 C82 1.531855
C78 H79 1.109467
C78 H80 1.107636
C78 H81 1.108989
C82 H84 1.109999
C82 H83 1.108780
C82 H85 1.108280
C87 C88 1.527213
C88 H89 1.110187
C88 C94 1.542675
C88 C90 1.535136
C90 H93 1.109963
C90 H92 1.105851
C90 H91 1.109056
C94 H97 1.106418
C94 H95 1.109522
C94 H96 1.109647
C98 C100 1.397218
C98 H99 1.099291
C100 H103 1.100375
C100 C101 1.399739
C101 H102 1.100238
C101 C104 1.398310
C104 H105 1.094385

Solvation input

CPCM Dielectric -0.01816082Eh

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 -2384.85158726 Eh
Nuclear Repulsion 7612.68828899 Eh
Electronic Energy -9997.53987625 Eh
One Electron Energy -18480.80765019 Eh
Two Electron Energy 8483.26777393 Eh
Potential Energy -4681.98187266 Eh
Kinetic Energy 2297.13028540 Eh
Virial Ratio 2.03818734
MP2 Energy -2388.80692636 Eh
Dispersion correction -0.102208081 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 59.51238 -58.61549 0.89689
y 44.99073 -41.37239 3.61834
z -40.70376 40.49456 -0.20920
μ [Debye] 9.49033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.85158726 Eh
CPCM Dielectric -0.01816082 Eh
Nuclear Repulsion 7612.68828899 Eh
MP2 Energy -2388.80692636 Eh
Dispersion correction -0.102208081 Eh

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