GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-29-ts-xa-t3/3w-tbuxphos-29-ts-xa-t3-orcasp 3w-tbuxphos-29-ts-xa-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3600
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H55O2PPd
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 C7 2.001008
Pd1 O2 2.002775
Pd1 P24 2.407014
O2 H3 0.978711
O4 H5 0.977208
O4 H6 0.989475
C7 C9 1.427364
C7 C8 1.393111
C8 C12 1.428241
C8 H19 1.100923
C9 H17 1.101451
C9 C10 1.389091
C10 H18 1.102135
C10 C11 1.426143
C11 C16 1.425890
C11 C12 1.443488
C12 C13 1.427031
C13 H22 1.101761
C13 C14 1.387029
C14 H23 1.100749
C14 C15 1.422069
C15 H20 1.100555
C15 C16 1.387258
C16 H21 1.101493
P24 C38 1.918739
P24 C25 1.930476
P24 C51 1.863665
C25 C30 1.534238
C25 C34 1.539048
C25 C26 1.539063
C26 H28 1.105472
C26 H29 1.106118
C26 H27 1.111031
C30 H33 1.106445
C30 H32 1.111278
C30 H31 1.107251
C34 H35 1.111184
C34 H37 1.105548
C34 H36 1.114502
C38 C39 1.538201
C38 C47 1.544318
C38 C43 1.536323
C39 H41 1.110835
C39 H40 1.107924
C39 H42 1.106366
C43 H46 1.106535
C43 H45 1.106577
C43 H44 1.111199
C47 H49 1.107771
C47 H50 1.105406
C47 H48 1.111109
C51 C94 1.416133
C51 C52 1.427518
C52 C53 1.505895
C52 C91 1.416161
C53 C54 1.422210
C53 C80 1.425926
C54 C65 1.409886
C54 C55 1.527687
C55 C56 1.535341
C55 H60 1.110468
C55 C61 1.541096
C56 H59 1.109291
C56 H58 1.106565
C56 H57 1.108775
C61 H62 1.109768
C61 H64 1.106867
C61 H63 1.109657
C65 C67 1.402330
C65 H66 1.098325
C67 C68 1.526028
C67 C78 1.406798
C68 H77 1.114686
C68 C69 1.540454
C68 C73 1.531789
C69 H71 1.109231
C69 H70 1.106753
C69 H72 1.108171
C73 H75 1.108676
C73 H74 1.108283
C73 H76 1.109714
C78 H79 1.101397
C78 C80 1.403112
C80 C81 1.526376
C81 C82 1.541044
C81 C86 1.535799
C81 H90 1.107917
C82 H83 1.107156
C82 H84 1.109721
C82 H85 1.109951
C86 H87 1.109071
C86 H89 1.107691
C86 H88 1.109952
C91 H97 1.100156
C91 C92 1.398499
C92 H95 1.100565
C92 C93 1.400917
C93 C94 1.399219
C93 H96 1.100430
C94 H98 1.095716

Solvation input

CPCM Dielectric -0.01663491Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2132.94912614 Eh
Nuclear Repulsion 6488.18245860 Eh
Electronic Energy -8621.13158474 Eh
One Electron Energy -15887.43398004 Eh
Two Electron Energy 7266.30239530 Eh
Potential Energy -4178.89441060 Eh
Kinetic Energy 2045.94528446 Eh
Virial Ratio 2.04252501
MP2 Energy -2136.52900306 Eh
Dispersion correction -0.095043102 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.24991 -26.50406 1.74586
y 70.41382 -70.03072 0.38310
z 34.75931 -33.32435 1.43496
μ [Debye] 5.82616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2132.94912614 Eh
CPCM Dielectric -0.01663491 Eh
Nuclear Repulsion 6488.1824586 Eh
MP2 Energy -2136.52900306 Eh
Dispersion correction -0.095043102 Eh

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