GENERAL INFO

Title: /3e-cymephos/3e-cymephos-00-lpdoh2 3e-cymephos-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1283
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C50H70O4P2Pd2
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 2.004335
Pd1 P11 2.249325
Pd1 O2 2.105780
Pd1 O9 2.142847
O2 H3 0.982568
O2 Pd6 2.144213
O4 H5 0.980676
Pd6 O7 1.996975
Pd6 O9 2.112541
Pd6 P12 2.250401
O7 H8 0.979495
O9 H10 0.981247
P11 C64 1.875930
P11 C30 1.879428
P11 C105 1.855238
P12 C47 1.869440
P12 C81 1.857579
P12 C13 1.870203
C13 C14 1.540031
C13 H26 1.113003
C13 C27 1.536447
C14 H25 1.113192
C14 H24 1.107588
C14 C15 1.534287
C15 H17 1.112301
C15 C18 1.533290
C15 H16 1.110476
C18 H20 1.113882
C18 C21 1.533657
C18 H19 1.110493
C21 H23 1.110629
C21 H22 1.112961
C21 C27 1.537584
C27 H29 1.109599
C27 H28 1.111607
C30 H43 1.114401
C30 C31 1.536581
C30 C44 1.539081
C31 H41 1.108329
C31 C32 1.537774
C31 H42 1.113485
C32 C35 1.533652
C32 H34 1.113406
C32 H33 1.110499
C35 H37 1.113733
C35 H36 1.110423
C35 C38 1.533439
C38 H40 1.110626
C38 H39 1.113243
C38 C44 1.534091
C44 H46 1.106345
C44 H45 1.111680
C47 H60 1.113547
C47 C48 1.540268
C47 C61 1.538253
C48 C49 1.534230
C48 H59 1.112880
C48 H58 1.109912
C49 H51 1.114219
C49 H50 1.110312
C49 C52 1.533195
C52 H53 1.110235
C52 H54 1.113419
C52 C55 1.533762
C55 H56 1.113666
C55 C61 1.534394
C55 H57 1.110781
C61 H63 1.110584
C61 H62 1.110616
C64 C78 1.542641
C64 H77 1.115758
C64 C65 1.545253
C65 H75 1.107140
C65 C66 1.534065
C65 H76 1.110559
C66 H68 1.115003
C66 H67 1.110329
C66 C69 1.532599
C69 H70 1.110577
C69 H71 1.112543
C69 C72 1.531762
C72 C78 1.534493
C72 H73 1.114071
C72 H74 1.110814
C78 H80 1.107024
C78 H79 1.110912
C81 C90 1.419926
C81 C82 1.415598
C82 H89 1.098794
C82 C83 1.399296
C83 H84 1.100463
C83 C85 1.402834
C85 C87 1.398306
C85 H86 1.100566
C87 C90 1.414506
C87 H88 1.100729
C90 C91 1.492874
C91 C103 1.408815
C91 C92 1.423021
C92 C97 1.410293
C92 C93 1.512126
C93 H96 1.108625
C93 H94 1.107368
C93 H95 1.110093
C97 H98 1.100941
C97 C99 1.401826
C99 H102 1.098665
C99 C100 1.400549
C100 C103 1.402270
C100 H101 1.100011
C103 H104 1.099062
C105 C106 1.414701
C105 C114 1.418433
C106 C107 1.400309
C106 H113 1.098860
C107 H108 1.100436
C107 C109 1.402451
C109 H110 1.100559
C109 C111 1.399782
C111 H112 1.100750
C111 C114 1.412382
C114 C115 1.494358
C115 C127 1.410155
C115 C116 1.421256
C116 C117 1.504340
C116 C121 1.409462
C117 H120 1.116854
C117 H118 1.107266
C117 H119 1.107861
C121 H122 1.100444
C121 C123 1.401678
C123 H126 1.099406
C123 C124 1.403623
C124 C127 1.404010
C124 H125 1.100175
C127 H128 1.101211

Solvation input

CPCM Dielectric -0.01926627Eh

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 -3178.58625463 Eh
Nuclear Repulsion 11028.41235427 Eh
Electronic Energy -14206.99860890 Eh
One Electron Energy -26441.08108991 Eh
Two Electron Energy 12234.08248101 Eh
Potential Energy -6187.86454251 Eh
Kinetic Energy 3009.27828788 Eh
Virial Ratio 2.05626198
MP2 Energy -3183.57733478 Eh
Dispersion correction -0.132505329 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.09747 -0.09535 0.00212
y 13.52269 -13.33576 0.18692
z -5.71412 5.71505 0.00093
μ [Debye] 0.47516

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3178.58625463 Eh
CPCM Dielectric -0.01926627 Eh
Nuclear Repulsion 11028.41235427 Eh
MP2 Energy -3183.57733478 Eh
Dispersion correction -0.132505329 Eh

Report data Creative Commons License
This HTML file Creative Commons License