GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-00-lpdoh2 9b-cptjohnphos-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/636
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C44H58O4P2Pd2
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 1.993931
Pd1 O2 2.093845
Pd1 P11 2.246996
Pd1 O9 2.122067
O2 H3 0.981506
O2 Pd6 2.123647
O4 H5 0.979991
Pd6 O7 1.993720
Pd6 P12 2.247390
Pd6 O9 2.096676
O7 H8 0.979750
O9 H10 0.981716
P11 C69 1.866306
P11 C13 1.857177
P11 C97 1.859670
P12 C83 1.864723
P12 C55 1.859253
P12 C34 1.856250
C13 C14 1.413172
C13 C22 1.420481
C14 H15 1.099920
C14 C16 1.400077
C16 C18 1.402416
C16 H17 1.100497
C18 C20 1.399480
C18 H19 1.100554
C20 C22 1.413402
C20 H21 1.100597
C22 C23 1.491405
C23 C32 1.412066
C23 C24 1.411619
C24 H25 1.101055
C24 C26 1.405295
C26 H27 1.100366
C26 C28 1.404022
C28 H29 1.099082
C28 C30 1.402985
C30 C32 1.403435
C30 H31 1.099271
C32 H33 1.099537
C34 C53 1.413101
C34 C35 1.420477
C35 C36 1.491645
C35 C47 1.412997
C36 C37 1.411936
C36 C45 1.411060
C37 H38 1.099582
C37 C39 1.403217
C39 H40 1.099691
C39 C41 1.403048
C41 H42 1.099010
C41 C43 1.404463
C43 C45 1.405534
C43 H44 1.100432
C45 H46 1.100812
C47 H48 1.100621
C47 C49 1.399756
C49 C51 1.402362
C49 H50 1.100545
C51 C53 1.400250
C51 H52 1.100496
C53 H54 1.099724
C55 C66 1.547568
C55 H56 1.111461
C55 C57 1.561380
C57 C59 1.545916
C57 H58 1.109063
C57 H65 1.106058
C59 C61 1.536001
C59 H60 1.108589
C59 H64 1.107604
C61 H62 1.113104
C61 H63 1.109207
C61 C66 1.535174
C66 H68 1.109553
C66 H67 1.108559
C69 C71 1.561570
C69 H70 1.111313
C69 C80 1.545244
C71 H72 1.108542
C71 H79 1.106496
C71 C73 1.544686
C73 H74 1.108289
C73 H78 1.108660
C73 C75 1.534901
C75 H77 1.109698
C75 C80 1.535025
C75 H76 1.112551
C80 H81 1.107713
C80 H82 1.108722
C83 H84 1.111611
C83 C85 1.558847
C83 C94 1.547379
C85 H86 1.108927
C85 H93 1.107128
C85 C87 1.545517
C87 H88 1.108554
C87 H92 1.108989
C87 C89 1.535743
C89 H90 1.112555
C89 C94 1.534700
C89 H91 1.109011
C94 H95 1.107628
C94 H96 1.107657
C97 H98 1.111592
C97 C99 1.547945
C97 C108 1.561878
C99 H100 1.108154
C99 H107 1.109453
C99 C101 1.535273
C101 C103 1.535837
C101 H102 1.113155
C101 H106 1.109203
C103 C108 1.545896
C103 H104 1.108601
C103 H105 1.107482
C108 H110 1.106320
C108 H109 1.109015

Solvation input

CPCM Dielectric -0.01703529Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2943.49550732 Eh
Nuclear Repulsion 9367.89605678 Eh
Electronic Energy -12311.39156410 Eh
One Electron Energy -22808.73015859 Eh
Two Electron Energy 10497.33859449 Eh
Potential Energy -5718.80034772 Eh
Kinetic Energy 2775.30484040 Eh
Virial Ratio 2.06060259
MP2 Energy -2947.99972569 Eh
Dispersion correction -0.118136375 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.06936 -0.05089 0.01847
y -1.29254 1.24899 -0.04355
z 0.20578 -0.14668 0.05911
μ [Debye] 0.19243

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2943.49550732 Eh
CPCM Dielectric -0.01703529 Eh
Nuclear Repulsion 9367.89605678 Eh
MP2 Energy -2947.99972569 Eh
Dispersion correction -0.118136375 Eh

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