GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-43-t3-lig/9e-pcbu3-43-t3-lig-orcasp 9e-pcbu3-43-t3-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2940
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C34H52O2P2Pd
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 C6 2.017443
Pd1 O2 1.991109
Pd1 O4 2.186429
Pd1 P23 2.390940
O2 H3 0.977396
O4 H91 0.982165
O4 H5 1.022404
C6 C7 1.395388
C6 C8 1.434785
C7 C11 1.428185
C7 H18 1.102661
C8 C9 1.390180
C8 H16 1.105476
C9 H17 1.102504
C9 C10 1.425057
C10 C15 1.425658
C10 C11 1.443900
C11 C12 1.426971
C12 H21 1.101620
C12 C13 1.387240
C13 H22 1.100910
C13 C14 1.422234
C14 C15 1.387283
C14 H19 1.100628
C15 H20 1.101720
P23 C24 1.853987
P23 C35 1.852434
P23 C46 1.854810
C24 H31 1.111311
C24 C25 1.562087
C24 C32 1.560128
C25 H30 1.108664
C25 H26 1.108151
C25 C27 1.551615
C27 C32 1.550362
C27 H29 1.108826
C27 H28 1.108068
C32 H34 1.108554
C32 H33 1.108554
C35 H42 1.112726
C35 C36 1.556776
C35 C43 1.555395
C36 C39 1.550664
C36 H38 1.108921
C36 H37 1.108337
C39 H40 1.109553
C39 C43 1.549684
C39 H41 1.108845
C43 H44 1.108796
C43 H45 1.107725
C46 H56 1.111807
C46 C47 1.556753
C46 C53 1.555016
C47 H52 1.107887
C47 H48 1.106322
C47 C49 1.550967
C49 H50 1.109074
C49 H51 1.108909
C49 C53 1.550119
C53 H54 1.109792
C53 H55 1.108302
P57 C69 1.860062
P57 C80 1.856342
P57 C58 1.857056
C58 C59 1.555932
C58 C66 1.556250
C58 H65 1.112119
C59 H64 1.107668
C59 C61 1.550703
C59 H60 1.107995
C61 H62 1.108708
C61 H63 1.108506
C61 C66 1.550383
C66 H67 1.108036
C66 H68 1.110541
C69 H76 1.111632
C69 C70 1.560351
C69 C77 1.559106
C70 H71 1.109076
C70 C73 1.549205
C70 H72 1.109413
C73 H74 1.107880
C73 H75 1.113324
C73 C77 1.547673
C77 H78 1.109063
C77 H79 1.106803
C80 C81 1.558150
C80 C87 1.556110
C80 H90 1.111880
C81 C83 1.550870
C81 H82 1.111023
C81 H86 1.108338
C83 H84 1.108363
C83 C87 1.548043
C83 H85 1.108679
C87 H88 1.107234
C87 H89 1.107222

Solvation input

CPCM Dielectric -0.01303628Eh

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 -2282.15357308 Eh
Nuclear Repulsion 5770.19001526 Eh
Electronic Energy -8052.34358834 Eh
One Electron Energy -14670.26357557 Eh
Two Electron Energy 6617.91998722 Eh
Potential Energy -4477.79744915 Eh
Kinetic Energy 2195.64387607 Eh
Virial Ratio 2.03940060
MP2 Energy -2285.43628158 Eh
Dispersion correction -0.080748959 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.56766 -6.72161 -1.15395
y 107.54406 -105.43633 2.10773
z -38.99108 37.28514 -1.70594
μ [Debye] 7.49047

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2282.15357308 Eh
CPCM Dielectric -0.01303628 Eh
Nuclear Repulsion 5770.19001526 Eh
MP2 Energy -2285.43628158 Eh
Dispersion correction -0.080748959 Eh

Report data Creative Commons License
This HTML file Creative Commons License