GENERAL INFO

Title: /3e-pcy3/3e-pcy3-51-tl-ref/3e-pcy3-51-tl-ref-orcasp 3e-pcy3-51-tl-ref-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4820
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H68O2P2Pd
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 2.059534
Pd1 P7 2.323676
Pd1 O2 2.059561
Pd1 P6 2.323657
O2 H3 0.975534
O4 H5 0.975528
P6 C42 1.864416
P6 C16 1.886048
P6 C24 1.873010
P7 C59 1.864420
P7 C76 1.886045
P7 C93 1.873015
C8 C9 1.532795
C8 H22 1.110541
C8 H23 1.114049
C8 C19 1.535774
C9 H12 1.113287
C9 H11 1.110485
C9 C10 1.532620
C10 C13 1.532785
C10 H15 1.110505
C10 H14 1.113985
C13 H18 1.112814
C13 H17 1.108193
C13 C16 1.544728
C16 H56 1.115134
C16 C19 1.540166
C19 H21 1.111697
C19 H20 1.108468
C24 C35 1.541924
C24 H58 1.114950
C24 C25 1.544408
C25 H27 1.108922
C25 H28 1.113731
C25 C26 1.534184
C26 C29 1.532157
C26 H30 1.114069
C26 H31 1.110174
C29 H34 1.113558
C29 C32 1.531787
C29 H33 1.110229
C32 H37 1.110381
C32 H36 1.113560
C32 C35 1.534286
C35 H38 1.108247
C35 H39 1.114081
C40 C41 1.534374
C40 H54 1.110517
C40 H55 1.112955
C40 C49 1.534618
C41 H44 1.111555
C41 H43 1.108512
C41 C42 1.541972
C42 C45 1.536878
C42 H57 1.110827
C45 C46 1.536810
C45 H48 1.112640
C45 H47 1.110762
C46 C49 1.534419
C46 H51 1.110649
C46 H50 1.113213
C49 H52 1.110464
C49 H53 1.114013
C59 C60 1.536870
C59 H75 1.110834
C59 C72 1.541979
C60 H62 1.110769
C60 H61 1.112644
C60 C63 1.536801
C63 H64 1.110647
C63 C65 1.534428
C63 H71 1.113218
C65 H66 1.114017
C65 H67 1.110457
C65 C68 1.534610
C68 C72 1.534385
C68 H69 1.110521
C68 H70 1.112955
C72 H74 1.108502
C72 H73 1.111554
C76 H89 1.115130
C76 C90 1.544729
C76 C77 1.540163
C77 H88 1.111711
C77 C79 1.535772
C77 H78 1.108464
C79 C82 1.532790
C79 H80 1.114045
C79 H81 1.110537
C82 H83 1.110486
C82 C85 1.532613
C82 H84 1.113296
C85 C90 1.532789
C85 H87 1.110507
C85 H86 1.113986
C90 H91 1.108182
C90 H92 1.112819
C93 C94 1.541928
C93 H109 1.114952
C93 C106 1.544406
C94 H95 1.114077
C94 C97 1.534287
C94 H96 1.108250
C97 H105 1.113559
C97 H98 1.110374
C97 C99 1.531790
C99 C101 1.532155
C99 H100 1.113559
C99 H104 1.110221
C101 H103 1.114061
C101 H102 1.110170
C101 C106 1.534187
C106 H108 1.108909
C106 H107 1.113735

Solvation input

CPCM Dielectric -0.00908815Eh

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 -2367.85671600 Eh
Nuclear Repulsion 6648.53074455 Eh
Electronic Energy -9016.38746054 Eh
One Electron Energy -16539.03395760 Eh
Two Electron Energy 7522.64649706 Eh
Potential Energy -4648.62500145 Eh
Kinetic Energy 2280.76828546 Eh
Virial Ratio 2.03818381
MP2 Energy -2371.39685641 Eh
Dispersion correction -0.092656154 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00327 -0.00324 0.00003
y -0.00705 0.00688 -0.00017
z 0.00869 -0.00826 0.00042
μ [Debye] 0.00116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2367.856716 Eh
CPCM Dielectric -0.00908815 Eh
Nuclear Repulsion 6648.53074455 Eh
MP2 Energy -2371.39685641 Eh
Dispersion correction -0.092656154 Eh

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