GENERAL INFO

Title: /2k-pad3/2k-pad3-14-ts-t1-t2 2k-pad3-14-ts-t1-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1559
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H56BO4PPd
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 2.113550
Pd1 C9 2.171234
Pd1 P28 2.364184
Pd1 O2 1.985503
O2 H3 0.978301
O4 H6 0.976710
O4 B7 1.503963
O5 B7 1.418275
O5 H27 0.972980
B7 C9 1.911741
B7 O8 1.412835
O8 H26 0.972435
C9 C11 1.440089
C9 C10 1.402030
C10 H21 1.102321
C10 C14 1.424109
C11 H19 1.102089
C11 C12 1.383428
C12 H20 1.101803
C12 C13 1.428613
C13 C14 1.444575
C13 C18 1.423862
C14 C15 1.427155
C15 H24 1.101393
C15 C16 1.386825
C16 C17 1.421521
C16 H25 1.100553
C17 H22 1.100738
C17 C18 1.388569
C18 H23 1.101351
P28 C79 1.938875
P28 C29 1.939228
P28 C54 1.929954
C29 C30 1.554335
C29 C43 1.557878
C29 C38 1.548932
C30 C33 1.542619
C30 H32 1.106890
C30 H31 1.107510
C33 H45 1.110776
C33 C34 1.538569
C33 C44 1.537398
C34 H37 1.111315
C34 H35 1.111907
C34 C36 1.538982
C36 C41 1.539728
C36 C38 1.546334
C36 H42 1.111111
C38 H40 1.107467
C38 H39 1.108044
C41 H53 1.111242
C41 C46 1.539868
C41 H52 1.111596
C43 C46 1.540214
C43 H49 1.111996
C43 H50 1.103574
C44 H47 1.111314
C44 C46 1.537502
C44 H48 1.111003
C46 H51 1.111016
C54 C73 1.554616
C54 C55 1.550396
C54 C76 1.558912
C55 C58 1.546662
C55 H56 1.107983
C55 H57 1.107902
C58 C60 1.539060
C58 H59 1.111438
C58 C70 1.539730
C60 H61 1.111498
C60 H62 1.112032
C60 C63 1.538798
C63 C73 1.542062
C63 H64 1.111119
C63 C65 1.537049
C65 H69 1.111886
C65 C66 1.537029
C65 H68 1.109710
C66 H67 1.111050
C66 C76 1.542379
C66 C70 1.539527
C70 H72 1.111669
C70 H71 1.112068
C73 H74 1.106938
C73 H75 1.108312
C76 H78 1.108643
C76 H77 1.103001
C79 C101 1.550348
C79 C98 1.553760
C79 C80 1.552259
C80 H81 1.110485
C80 C83 1.543888
C80 H82 1.105128
C83 C95 1.539453
C83 H84 1.110839
C83 C85 1.536550
C85 H86 1.111289
C85 H87 1.111203
C85 C88 1.536706
C88 C90 1.539497
C88 C98 1.541786
C88 H89 1.110960
C90 H94 1.111115
C90 H93 1.111527
C90 C91 1.539352
C91 C101 1.544158
C91 H92 1.110918
C91 C95 1.538701
C95 H97 1.111170
C95 H96 1.111547
C98 H99 1.110641
C98 H100 1.103625
C101 H102 1.107255
C101 H103 1.106570

Solvation input

CPCM Dielectric -0.01532107Eh

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 -2346.65721286 Eh
Nuclear Repulsion 7430.30775817 Eh
Electronic Energy -9776.96497102 Eh
One Electron Energy -18062.88430390 Eh
Two Electron Energy 8285.91933288 Eh
Potential Energy -4605.66711739 Eh
Kinetic Energy 2259.00990453 Eh
Virial Ratio 2.03879899
MP2 Energy -2350.55722013 Eh
Dispersion correction -0.100225486 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 119.20346 -117.50891 1.69455
y -8.17753 8.60287 0.42534
z 46.63920 -45.46013 1.17907
μ [Debye] 5.35749

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2346.65721286 Eh
CPCM Dielectric -0.01532107 Eh
Nuclear Repulsion 7430.30775817 Eh
MP2 Energy -2350.55722013 Eh
Dispersion correction -0.100225486 Eh

Report data Creative Commons License
This HTML file Creative Commons License