GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-45-p1-h2o/9c-etjohnphos-45-p1-h2o-orcasp 9c-etjohnphos-45-p1-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3056
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H48O2P2Pd
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 2.030508
Pd1 O2 2.070026
Pd1 P49 2.271240
Pd1 P23 2.396591
O2 H3 0.977489
O4 H5 1.019670
O4 H95 0.973220
C6 C7 1.393426
C6 C8 1.430804
C7 H18 1.102964
C7 C11 1.429447
C8 C9 1.387945
C8 H16 1.101943
C9 C10 1.426312
C9 H17 1.102384
C10 C15 1.425657
C10 C11 1.443440
C11 C12 1.426633
C12 C13 1.387393
C12 H21 1.101640
C13 C14 1.421741
C13 H22 1.100927
C14 C15 1.387554
C14 H19 1.100734
C15 H20 1.101778
P23 C45 1.865893
P23 C47 1.851357
P23 C24 1.853214
C24 C25 1.427479
C24 C43 1.412756
C25 C26 1.412443
C25 C32 1.490842
C26 H27 1.100545
C26 C28 1.400091
C28 H29 1.100431
C28 C30 1.400219
C30 H31 1.100064
C30 C43 1.401049
C32 C33 1.413450
C32 C41 1.409973
C33 C35 1.401713
C33 H34 1.101066
C35 H36 1.100807
C35 C37 1.405056
C37 H38 1.100610
C37 C39 1.402648
C39 C41 1.401196
C39 H40 1.099951
C41 H42 1.101810
C43 H44 1.098291
C45 C46 1.532407
C45 H86 1.108015
C45 H87 1.109916
C46 H75 1.108962
C46 H77 1.108511
C46 H76 1.111211
C47 C48 1.525082
C47 H84 1.109756
C47 H85 1.105582
C48 H79 1.109364
C48 H78 1.109278
C48 H80 1.108472
P49 C71 1.864553
P49 C73 1.866217
P49 C50 1.856493
C50 C51 1.425399
C50 C69 1.412125
C51 C52 1.412034
C51 C58 1.489459
C52 H53 1.100454
C52 C54 1.400123
C54 H55 1.100513
C54 C56 1.401828
C56 H57 1.100410
C56 C69 1.402319
C58 C59 1.409893
C58 C67 1.412035
C59 C61 1.401436
C59 H60 1.096552
C61 C63 1.404178
C61 H62 1.100843
C63 H64 1.100571
C63 C65 1.404458
C65 H66 1.100669
C65 C67 1.402589
C67 H68 1.101038
C69 H70 1.098399
C71 C72 1.526924
C71 H91 1.108569
C71 H90 1.106430
C72 H94 1.109034
C72 H93 1.107783
C72 H92 1.108493
C73 H89 1.110750
C73 H88 1.110165
C73 C74 1.528933
C74 H81 1.109260
C74 H82 1.109452
C74 H83 1.108083

Solvation input

CPCM Dielectric -0.02058261Eh

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 -2583.95821788 Eh
Nuclear Repulsion 7325.94192546 Eh
Electronic Energy -9909.90014335 Eh
One Electron Energy -18182.73172615 Eh
Two Electron Energy 8272.83158280 Eh
Potential Energy -5079.92507257 Eh
Kinetic Energy 2495.96685469 Eh
Virial Ratio 2.03525342
MP2 Energy -2587.74510131 Eh
Dispersion correction -0.102174318 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 54.60429 -51.98719 2.61710
y 32.88049 -31.51257 1.36792
z 7.30532 -7.99230 -0.68698
μ [Debye] 7.70644

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2583.95821788 Eh
CPCM Dielectric -0.02058261 Eh
Nuclear Repulsion 7325.94192546 Eh
MP2 Energy -2587.74510131 Eh
Dispersion correction -0.102174318 Eh

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