GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-09-c3 3q-adjohnphos-09-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/740
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H49O2PPd
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 O2 2.284345
Pd1 P24 2.313784
Pd1 C7 1.979795
Pd1 O4 2.061060
O2 H6 1.039915
O2 H3 0.981743
O4 H5 0.975861
C7 C8 1.392153
C7 C9 1.431898
C8 C12 1.427180
C8 H19 1.100385
C9 H17 1.100086
C9 C10 1.388597
C10 C11 1.424978
C10 H18 1.102156
C11 C16 1.425297
C11 C12 1.442771
C12 C13 1.426973
C13 C14 1.387250
C13 H22 1.101764
C14 C15 1.421874
C14 H23 1.100866
C15 C16 1.387548
C15 H20 1.100590
C16 H21 1.101683
P24 C25 1.871089
P24 C46 1.933265
P24 C71 1.920086
C25 C34 1.427902
C25 C26 1.416261
C26 H27 1.095032
C26 C28 1.398949
C28 C30 1.400635
C28 H29 1.100333
C30 H33 1.100478
C30 C31 1.396818
C31 H32 1.100152
C31 C34 1.418242
C34 C35 1.490206
C35 C44 1.416657
C35 C36 1.412384
C36 C38 1.404758
C36 H37 1.096809
C38 C40 1.400478
C38 H39 1.099733
C40 H41 1.099602
C40 C42 1.403789
C42 H43 1.100538
C42 C44 1.404209
C44 H45 1.101409
C46 C68 1.547970
C46 C65 1.554367
C46 C47 1.551286
C47 C50 1.542330
C47 H48 1.109418
C47 H49 1.109068
C50 C62 1.539476
C50 C52 1.539487
C50 H51 1.110774
C52 H53 1.110629
C52 H61 1.111468
C52 C54 1.538896
C54 C56 1.538509
C54 H55 1.110955
C54 C65 1.539770
C56 H60 1.111341
C56 C57 1.538513
C56 H59 1.111613
C57 H58 1.111159
C57 C62 1.539728
C57 C68 1.546574
C62 H64 1.111378
C62 H63 1.111742
C65 H67 1.109121
C65 H66 1.112715
C68 H69 1.107850
C68 H70 1.108650
C71 C93 1.548605
C71 C72 1.549774
C71 C90 1.548150
C72 C75 1.541780
C72 H74 1.105222
C72 H73 1.111799
C75 C87 1.540352
C75 H76 1.110882
C75 C77 1.538217
C77 C79 1.539071
C77 H78 1.111509
C77 H86 1.111338
C79 C81 1.539148
C79 H80 1.111164
C79 C90 1.547138
C81 C82 1.538525
C81 H84 1.111909
C81 H85 1.111342
C82 C93 1.541369
C82 H83 1.110680
C82 C87 1.539636
C87 H89 1.111226
C87 H88 1.110067
C90 H92 1.107333
C90 H91 1.107921
C93 H95 1.109511
C93 H94 1.104953

Solvation input

CPCM Dielectric -0.01660796Eh

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 -2243.46526474 Eh
Nuclear Repulsion 6995.04263577 Eh
Electronic Energy -9238.50790051 Eh
One Electron Energy -17049.66405120 Eh
Two Electron Energy 7811.15615070 Eh
Potential Energy -4399.46301128 Eh
Kinetic Energy 2155.99774655 Eh
Virial Ratio 2.04056939
MP2 Energy -2247.19858381 Eh
Dispersion correction -0.099644553 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.95410 -6.43741 1.51669
y 128.48283 -126.80120 1.68163
z -54.88432 53.45258 -1.43175
μ [Debye] 6.80999

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2243.46526474 Eh
CPCM Dielectric -0.01660796 Eh
Nuclear Repulsion 6995.04263577 Eh
MP2 Energy -2247.19858381 Eh
Dispersion correction -0.099644553 Eh

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