GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-45-p1-h2o/3j-iprjohnphos-45-p1-h2o-orcasp 3j-iprjohnphos-45-p1-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4428
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C46H56O2P2Pd
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 C5 2.031446
Pd1 O2 2.077923
Pd1 P65 2.307150
O2 H3 0.977941
O4 H107 0.973748
O4 H22 1.013989
C5 C7 1.428860
C5 C6 1.392614
C6 C10 1.428367
C6 H17 1.098151
C7 C8 1.389285
C7 H15 1.098698
C8 H16 1.102312
C8 C9 1.423853
C9 C14 1.425946
C9 C10 1.442424
C10 C11 1.427153
C11 C12 1.387090
C11 H20 1.101380
C12 C13 1.422358
C12 H21 1.100964
C13 H18 1.100819
C13 C14 1.387281
C14 H19 1.101799
P23 C34 1.892736
P23 C44 1.869763
P23 C24 1.902916
C24 H33 1.112694
C24 C25 1.533463
C24 C29 1.534005
C25 H28 1.107851
C25 H27 1.110681
C25 H26 1.107215
C29 H32 1.106326
C29 H31 1.110372
C29 H30 1.108566
C34 C39 1.527961
C34 H43 1.106469
C34 C35 1.530708
C35 H36 1.106426
C35 H37 1.110044
C35 H38 1.104701
C39 H40 1.109776
C39 H42 1.106902
C39 H41 1.106218
C44 C63 1.411657
C44 C45 1.427990
C45 C57 1.414412
C45 C46 1.494545
C46 C47 1.411894
C46 C55 1.411912
C47 H54 1.100477
C47 C48 1.402381
C48 C50 1.403978
C48 H49 1.100780
C50 C52 1.403897
C50 H51 1.100511
C52 H53 1.100704
C52 C55 1.402670
C55 H56 1.098736
C57 H58 1.100968
C57 C59 1.400541
C59 C61 1.399982
C59 H60 1.100774
C61 C63 1.400133
C61 H62 1.100812
C63 H64 1.100263
P65 C76 1.898563
P65 C66 1.892383
P65 C86 1.869776
C66 C72 1.536337
C66 H67 1.110061
C66 C68 1.529402
C68 H69 1.104272
C68 H70 1.104938
C68 H71 1.109861
C72 H74 1.109892
C72 H73 1.109553
C72 H75 1.106888
C76 C82 1.532547
C76 C78 1.530474
C76 H77 1.109449
C78 H81 1.109563
C78 H80 1.103525
C78 H79 1.107778
C82 H84 1.110279
C82 H83 1.106601
C82 H85 1.109930
C86 C105 1.414904
C86 C87 1.431226
C87 C99 1.417512
C87 C88 1.496530
C88 C89 1.416207
C88 C97 1.409065
C89 C90 1.400470
C89 H96 1.100727
C90 C92 1.403974
C90 H91 1.100596
C92 C94 1.402226
C92 H93 1.100504
C94 H95 1.100340
C94 C97 1.403483
C97 H98 1.101111
C99 H100 1.100057
C99 C101 1.398148
C101 H102 1.100374
C101 C103 1.398993
C103 H104 1.100325
C103 C105 1.400557
C105 H106 1.096476

Solvation input

CPCM Dielectric -0.02052415Eh

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 -2740.62134624 Eh
Nuclear Repulsion 8331.49567752 Eh
Electronic Energy -11072.11702376 Eh
One Electron Energy -20401.02086769 Eh
Two Electron Energy 9328.90384393 Eh
Potential Energy -5392.61004491 Eh
Kinetic Energy 2651.98869867 Eh
Virial Ratio 2.03342120
MP2 Energy -2744.7397522 Eh
Dispersion correction -0.112995353 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 58.29389 -55.51943 2.77446
y 32.26572 -30.20516 2.06055
z -20.71180 19.89366 -0.81814
μ [Debye] 9.02708

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2740.62134624 Eh
CPCM Dielectric -0.02052415 Eh
Nuclear Repulsion 8331.49567752 Eh
MP2 Energy -2744.7397522 Eh
Dispersion correction -0.112995353 Eh

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