GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-47-oacu-ref 3k-tbujohnphos-47-oacu-ref-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1013
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C48H66O8P2Pd2
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 O7 2.053100
Pd1 O29 2.052257
Pd1 O22 2.137839
Pd1 P31 2.287172
Pd2 O21 2.053100
Pd2 O15 2.052262
Pd2 O8 2.137834
Pd2 P79 2.287178
H3 C5 1.105417
H4 C5 1.110153
C5 C6 1.521702
C5 H9 1.105065
C6 O7 1.280801
C6 O8 1.256650
H10 C12 1.107572
H11 C12 1.109485
C12 C13 1.525646
C12 H16 1.104955
C13 O14 1.236163
C13 O15 1.309941
H17 C19 1.105066
H18 C19 1.105417
C19 H23 1.110152
C19 C20 1.521707
C20 O21 1.280802
C20 O22 1.256647
H24 C26 1.107580
H25 C26 1.109480
C26 C27 1.525643
C26 H30 1.104954
C27 O28 1.236165
C27 O29 1.309934
P31 C45 1.927464
P31 C32 1.940510
P31 C58 1.859811
C32 C41 1.541125
C32 C33 1.538465
C32 C37 1.541372
C33 H35 1.107010
C33 H36 1.110727
C33 H34 1.105631
C37 H39 1.110415
C37 H40 1.106297
C37 H38 1.103921
C41 H43 1.106828
C41 H44 1.106704
C41 H42 1.111132
C45 C46 1.539862
C45 C50 1.537966
C45 C54 1.540125
C46 H49 1.110914
C46 H48 1.106621
C46 H47 1.103029
C50 H53 1.106714
C50 H51 1.111084
C50 H52 1.103948
C54 H57 1.104006
C54 H55 1.110858
C54 H56 1.108726
C58 C59 1.416060
C58 C67 1.427150
C59 C61 1.398812
C59 H60 1.096753
C61 H62 1.100304
C61 C63 1.400960
C63 C64 1.397534
C63 H66 1.100596
C64 C67 1.417501
C64 H65 1.100192
C67 C68 1.492925
C68 C69 1.412515
C68 C77 1.410143
C69 C71 1.400130
C69 H70 1.099874
C71 H72 1.101000
C71 C73 1.403923
C73 H74 1.100757
C73 C75 1.400765
C75 H76 1.100169
C75 C77 1.402868
C77 H78 1.095489
P79 C106 1.859819
P79 C93 1.940489
P79 C80 1.927497
C80 C81 1.540117
C80 C85 1.539863
C80 C89 1.537967
C81 H82 1.104004
C81 H83 1.108732
C81 H84 1.110849
C85 H86 1.106629
C85 H88 1.110902
C85 H87 1.103029
C89 H91 1.106725
C89 H90 1.111082
C89 H92 1.103953
C93 C98 1.541375
C93 C102 1.541132
C93 C94 1.538453
C94 H97 1.106997
C94 H95 1.110727
C94 H96 1.105633
C98 H99 1.110409
C98 H101 1.103935
C98 H100 1.106283
C102 H103 1.106825
C102 H105 1.106707
C102 H104 1.111137
C106 C125 1.416065
C106 C107 1.427144
C107 C119 1.417517
C107 C108 1.492921
C108 C117 1.412514
C108 C109 1.410141
C109 C111 1.402860
C109 H110 1.095487
C111 H112 1.100170
C111 C113 1.400770
C113 C115 1.403910
C113 H114 1.100765
C115 C117 1.400138
C115 H116 1.101001
C117 H118 1.099871
C119 C121 1.397516
C119 H120 1.100192
C121 H122 1.100601
C121 C123 1.400964
C123 H124 1.100300
C123 C125 1.398815
C125 H126 1.096762

Solvation input

CPCM Dielectric -0.01996437Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -3400.53782976 Eh
Nuclear Repulsion 12034.70624432 Eh
Electronic Energy -15435.24407408 Eh
One Electron Energy -28764.37129615 Eh
Two Electron Energy 13329.12722207 Eh
Potential Energy -6631.33452363 Eh
Kinetic Energy 3230.79669387 Eh
Virial Ratio 2.05253848
MP2 Energy -3405.76901656 Eh
Dispersion correction -0.133887091 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.11400 -0.11249 0.00151
y 76.55029 -75.46396 1.08633
z -0.00629 0.00580 -0.00048
μ [Debye] 2.76123

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3400.53782976 Eh
CPCM Dielectric -0.01996437 Eh
Nuclear Repulsion 12034.70624432 Eh
MP2 Energy -3405.76901656 Eh
Dispersion correction -0.133887091 Eh

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