GENERAL INFO

Title: /2f-pcpt3/2f-pcpt3-40-ts-t2-p1 2f-pcpt3-40-ts-t2-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1872
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H65BO4P2Pd
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 C9 2.021125
Pd1 O2 2.020835
Pd1 P28 2.409571
O2 H3 0.977436
O4 B7 1.383392
O4 H6 0.982676
O5 B7 1.372025
O5 H26 0.977031
B7 O8 1.374158
O8 H27 0.973785
C9 C11 1.431639
C9 C10 1.395227
C10 C14 1.426834
C10 H21 1.099271
C11 C12 1.389303
C11 H19 1.101502
C12 H20 1.102366
C12 C13 1.424840
C13 C18 1.425800
C13 C14 1.442335
C14 C15 1.427680
C15 C16 1.387264
C15 H24 1.102013
C16 C17 1.422433
C16 H25 1.100872
C17 C18 1.387647
C17 H22 1.100640
C18 H23 1.101718
P28 C29 1.878049
P28 C43 1.869078
P28 C57 1.876242
C29 C30 1.561509
C29 H42 1.109288
C29 C39 1.558702
C30 H38 1.109987
C30 C31 1.535269
C30 H37 1.108328
C31 H33 1.108308
C31 C34 1.533826
C31 H32 1.117679
C34 H36 1.109316
C34 H35 1.111427
C34 C39 1.538424
C39 H40 1.107388
C39 H41 1.108238
C43 C54 1.546825
C43 H44 1.112654
C43 C45 1.555562
C45 H46 1.108687
C45 H53 1.106076
C45 C47 1.551037
C47 C49 1.537720
C47 H52 1.108920
C47 H48 1.108508
C49 C54 1.533436
C49 H50 1.112854
C49 H51 1.108960
C54 H56 1.108380
C54 H55 1.108212
C57 C59 1.556709
C57 C68 1.560377
C57 H58 1.108390
C59 C62 1.538860
C59 H60 1.111062
C59 H61 1.107186
C62 H67 1.111835
C62 H63 1.108971
C62 C64 1.533899
C64 C68 1.536822
C64 H65 1.108613
C64 H66 1.111921
C68 H70 1.107004
C68 H69 1.109522
P71 C86 1.880624
P71 C72 1.876164
P71 C100 1.889299
C72 H85 1.110638
C72 C73 1.559120
C72 C82 1.553231
C73 H80 1.103763
C73 H81 1.110128
C73 C74 1.537675
C74 C77 1.533798
C74 H76 1.108762
C74 H75 1.112942
C77 C82 1.536456
C77 H78 1.112219
C77 H79 1.108942
C82 H83 1.108206
C82 H84 1.110958
C86 C97 1.542717
C86 H87 1.113303
C86 C88 1.551222
C88 H89 1.107605
C88 C90 1.555501
C88 H96 1.107284
C90 H91 1.108372
C90 C92 1.544023
C90 H95 1.107637
C92 C97 1.535032
C92 H94 1.108461
C92 H93 1.111473
C97 H98 1.107129
C97 H99 1.107964
C100 C111 1.556058
C100 C102 1.559973
C100 H101 1.107745
C102 H104 1.109969
C102 C105 1.539299
C102 H103 1.109068
C105 H106 1.111926
C105 H110 1.108696
C105 C107 1.534631
C107 H109 1.108656
C107 C111 1.537391
C107 H108 1.112182
C111 H113 1.109677
C111 H112 1.109076

Solvation input

CPCM Dielectric -0.01369489Eh

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 -2693.03248437 Eh
Nuclear Repulsion 8243.19545172 Eh
Electronic Energy -10936.22793609 Eh
One Electron Energy -20167.49259510 Eh
Two Electron Energy 9231.26465901 Eh
Potential Energy -5298.11421617 Eh
Kinetic Energy 2605.08173180 Eh
Virial Ratio 2.03376123
MP2 Energy -2697.06171355 Eh
Dispersion correction -0.106184557 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.05859 -2.03138 -0.97279
y 80.65173 -79.11284 1.53889
z -26.78657 24.96805 -1.81852
μ [Debye] 6.54063

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2693.03248437 Eh
CPCM Dielectric -0.01369489 Eh
Nuclear Repulsion 8243.19545172 Eh
MP2 Energy -2697.06171355 Eh
Dispersion correction -0.106184557 Eh

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