GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-45-p1-h2o/3t-tbujohnphos-45-p1-h2o-orcasp 3t-tbujohnphos-45-p1-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3796
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C50H64O2P2Pd
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 2.081719
Pd1 C6 2.019069
Pd1 P65 2.375042
O2 H3 0.977855
O4 H5 1.019136
O4 H119 0.972965
C6 C8 1.433023
C6 C7 1.393077
C7 H18 1.100035
C7 C11 1.429293
C8 C9 1.388376
C8 H16 1.102299
C9 H17 1.102368
C9 C10 1.425365
C10 C11 1.441867
C10 C15 1.425143
C11 C12 1.426422
C12 H21 1.101818
C12 C13 1.387585
C13 H22 1.100921
C13 C14 1.421553
C14 H19 1.100687
C14 C15 1.387848
C15 H20 1.101688
P23 C24 1.955407
P23 C34 1.934068
P23 C44 1.893975
C24 C29 1.540797
C24 C33 1.539974
C24 C25 1.537722
C25 H28 1.111466
C25 H27 1.105768
C25 H26 1.107243
C29 H32 1.111680
C29 H31 1.106787
C29 H30 1.107353
C33 H109 1.106586
C33 H107 1.106145
C33 H108 1.111333
C34 C39 1.544520
C34 C43 1.536235
C34 C35 1.535745
C35 H36 1.105570
C35 H37 1.100835
C35 H38 1.111189
C39 H41 1.111162
C39 H40 1.106812
C39 H42 1.102525
C43 H110 1.104678
C43 H111 1.101821
C43 H112 1.110815
C44 C45 1.428155
C44 C63 1.417287
C45 C57 1.417547
C45 C46 1.497553
C46 C47 1.409702
C46 C55 1.411393
C47 H54 1.100537
C47 C48 1.403319
C48 C50 1.403393
C48 H49 1.100690
C50 H51 1.100478
C50 C52 1.403742
C52 H53 1.100621
C52 C55 1.402828
C55 H56 1.099456
C57 H58 1.100745
C57 C59 1.398451
C59 H60 1.100583
C59 C61 1.399793
C61 H62 1.099227
C61 C63 1.398840
C63 H64 1.096092
P65 C66 1.947451
P65 C86 1.884989
P65 C76 1.925802
C66 C72 1.537823
C66 C67 1.538174
C66 C68 1.536823
C67 H118 1.104853
C67 H116 1.110432
C67 H117 1.106839
C68 H69 1.110935
C68 H70 1.103068
C68 H71 1.105964
C72 H75 1.101407
C72 H74 1.110586
C72 H73 1.106306
C76 C78 1.534826
C76 C82 1.542150
C76 C77 1.534501
C77 H114 1.101349
C77 H115 1.102939
C77 H113 1.111108
C78 H80 1.102436
C78 H81 1.111028
C78 H79 1.106433
C82 H83 1.106268
C82 H84 1.104473
C82 H85 1.110296
C86 C105 1.420028
C86 C87 1.427629
C87 C99 1.417223
C87 C88 1.500280
C88 C89 1.411100
C88 C97 1.411446
C89 C90 1.402965
C89 H96 1.099218
C90 H91 1.100748
C90 C92 1.403108
C92 H93 1.100534
C92 C94 1.403648
C94 C97 1.403153
C94 H95 1.100667
C97 H98 1.098630
C99 H100 1.100829
C99 C101 1.399848
C101 C103 1.400032
C101 H102 1.100775
C103 H104 1.099893
C103 C105 1.398346
C105 H106 1.104361

Solvation input

CPCM Dielectric -0.01887604Eh

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 -2897.26198304 Eh
Nuclear Repulsion 9520.43850240 Eh
Electronic Energy -12417.70048545 Eh
One Electron Energy -22986.14061480 Eh
Two Electron Energy 10568.44012935 Eh
Potential Energy -5705.21000670 Eh
Kinetic Energy 2807.94802366 Eh
Virial Ratio 2.03180755
MP2 Energy -2901.7182915 Eh
Dispersion correction -0.126094933 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 73.72895 -71.69228 2.03667
y -50.08961 48.41391 -1.67569
z -42.47100 41.20525 -1.26575
μ [Debye] 7.43583

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2897.26198304 Eh
CPCM Dielectric -0.01887604 Eh
Nuclear Repulsion 9520.4385024 Eh
MP2 Energy -2901.7182915 Eh
Dispersion correction -0.126094933 Eh

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