GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-45-p1-h2o/9a-cbujohnphos-45-p1-h2o-orcasp 9a-cbujohnphos-45-p1-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3176
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C50H56O2P2Pd
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 2.076797
Pd1 C6 2.028154
Pd1 P67 2.280387
Pd1 P23 2.444433
O2 H3 0.977740
O4 H111 0.972383
O4 H5 1.015101
C6 C8 1.431304
C6 C7 1.390134
C7 H18 1.099710
C7 C11 1.427923
C8 H16 1.102186
C8 C9 1.388927
C9 C10 1.425709
C9 H17 1.102235
C10 C15 1.425551
C10 C11 1.442551
C11 C12 1.426798
C12 H21 1.101779
C12 C13 1.387414
C13 C14 1.422023
C13 H22 1.100934
C14 H19 1.100717
C14 C15 1.387698
C15 H20 1.101734
P23 C24 1.866104
P23 C35 1.878324
P23 C46 1.867974
C24 C25 1.554623
C24 H34 1.107591
C24 C31 1.550372
C25 H26 1.103754
C25 H27 1.105596
C25 C28 1.548308
C28 H29 1.108729
C28 H30 1.108960
C28 C31 1.549780
C31 H32 1.110294
C31 H33 1.106186
C35 C42 1.560199
C35 H45 1.110128
C35 C36 1.562768
C36 C39 1.546854
C36 H37 1.109606
C36 H38 1.107493
C39 C42 1.544736
C39 H40 1.108808
C39 H41 1.108760
C42 H43 1.110602
C42 H44 1.109698
C46 C65 1.415332
C46 C47 1.431287
C47 C48 1.488310
C47 C59 1.416414
C48 C57 1.416835
C48 C49 1.407590
C49 C50 1.401763
C49 H56 1.098616
C50 C52 1.401967
C50 H51 1.098706
C52 H53 1.100700
C52 C54 1.405068
C54 H55 1.100826
C54 C57 1.400112
C57 H58 1.100512
C59 H60 1.099631
C59 C61 1.397446
C61 H64 1.100546
C61 C62 1.400297
C62 C65 1.400249
C62 H63 1.100505
C65 H66 1.096354
P67 C68 1.861749
P67 C79 1.867024
P67 C90 1.856686
C68 C69 1.558279
C68 C75 1.558300
C68 H78 1.103542
C69 C72 1.551629
C69 H71 1.108013
C69 H70 1.109130
C72 H74 1.107703
C72 C75 1.550475
C72 H73 1.109145
C75 H77 1.106723
C75 H76 1.104086
C79 H89 1.109684
C79 C86 1.560062
C79 C80 1.554211
C80 H82 1.107868
C80 H81 1.104187
C80 C83 1.546508
C83 H85 1.108286
C83 H84 1.108239
C83 C86 1.546987
C86 H87 1.107587
C86 H88 1.106925
C90 C91 1.426660
C90 C109 1.411130
C91 C92 1.491546
C91 C103 1.412259
C92 C93 1.410347
C92 C101 1.413641
C93 C94 1.403047
C93 H100 1.099392
C94 C95 1.403544
C94 H99 1.100324
C95 H96 1.100971
C95 C97 1.405516
C97 C101 1.402439
C97 H98 1.100884
C101 H102 1.101020
C103 H104 1.100305
C103 C105 1.399737
C105 C106 1.399501
C105 H108 1.100338
C106 H107 1.099652
C106 C109 1.401115
C109 H110 1.096000

Solvation input

CPCM Dielectric -0.01950735Eh

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 -2892.49553069 Eh
Nuclear Repulsion 9451.96167423 Eh
Electronic Energy -12344.45720493 Eh
One Electron Energy -22845.23046704 Eh
Two Electron Energy 10500.77326212 Eh
Potential Energy -5695.78691720 Eh
Kinetic Energy 2803.29138651 Eh
Virial Ratio 2.03182122
MP2 Energy -2896.88098932 Eh
Dispersion correction -0.121343603 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.21729 18.66847 -1.54882
y 61.87919 -60.44199 1.43721
z -4.58831 2.78372 -1.80460
μ [Debye] 7.06281

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2892.49553069 Eh
CPCM Dielectric -0.01950735 Eh
Nuclear Repulsion 9451.96167423 Eh
MP2 Energy -2896.88098932 Eh
Dispersion correction -0.121343603 Eh

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