GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-00-lpdoh2 3k-tbujohnphos-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1067
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H58O4P2Pd2
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 1.997376
Pd1 P11 2.272237
Pd1 O2 2.103402
Pd1 O9 2.130191
O2 H3 0.982007
O2 Pd6 2.119941
O4 H5 0.979773
Pd6 O7 1.999572
Pd6 P12 2.269916
Pd6 O9 2.087358
O7 H8 0.980360
O9 H10 0.979132
P11 C94 1.941520
P11 C68 1.927685
P11 C13 1.857554
P12 C34 1.857173
P12 C55 1.939287
P12 C81 1.927649
C13 C14 1.415528
C13 C22 1.425641
C14 C16 1.399040
C14 H15 1.096384
C16 H17 1.100365
C16 C18 1.401327
C18 H19 1.100588
C18 C20 1.397582
C20 H21 1.100279
C20 C22 1.416824
C22 C23 1.490281
C23 C32 1.412456
C23 C24 1.410811
C24 C26 1.403758
C24 H25 1.096040
C26 H27 1.099161
C26 C28 1.401475
C28 H29 1.099479
C28 C30 1.404191
C30 H31 1.100829
C30 C32 1.402329
C32 H33 1.100433
C34 C35 1.423394
C34 C53 1.414861
C35 C36 1.499737
C35 C47 1.414308
C36 C37 1.411134
C36 C45 1.412263
C37 H38 1.098334
C37 C39 1.403671
C39 C41 1.405747
C39 H40 1.101097
C41 C43 1.404853
C41 H42 1.100067
C43 H44 1.100729
C43 C45 1.402960
C45 H46 1.098665
C47 H48 1.100543
C47 C49 1.399223
C49 C51 1.401189
C49 H50 1.100528
C51 H52 1.100379
C51 C53 1.399709
C53 H54 1.097346
C55 C64 1.541875
C55 C60 1.543895
C55 C56 1.537077
C56 H59 1.106805
C56 H58 1.110882
C56 H57 1.106919
C60 H62 1.111038
C60 H63 1.107222
C60 H61 1.107537
C64 H66 1.106421
C64 H65 1.111347
C64 H67 1.107448
C68 C73 1.538141
C68 C77 1.539057
C68 C69 1.540244
C69 H71 1.111147
C69 H70 1.108826
C69 H72 1.107630
C73 H74 1.106344
C73 H75 1.111174
C73 H76 1.104249
C77 H80 1.107009
C77 H79 1.104904
C77 H78 1.110689
C81 C82 1.538597
C81 C90 1.537745
C81 C86 1.537533
C82 H83 1.102413
C82 H84 1.110621
C82 H85 1.108167
C86 H88 1.110989
C86 H87 1.107530
C86 H89 1.108218
C90 H91 1.111046
C90 H92 1.107179
C90 H93 1.102233
C94 C103 1.543965
C94 C95 1.537882
C94 C99 1.541440
C95 H98 1.106624
C95 H96 1.106624
C95 H97 1.110950
C99 H102 1.108265
C99 H100 1.106661
C99 H101 1.111264
C103 H106 1.106814
C103 H104 1.111150
C103 H105 1.107504

Solvation input

CPCM Dielectric -0.02055282Eh

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 -2791.46317482 Eh
Nuclear Repulsion 8466.40519310 Eh
Electronic Energy -11257.86836792 Eh
One Electron Energy -20802.61431845 Eh
Two Electron Energy 9544.74595053 Eh
Potential Energy -5415.30575196 Eh
Kinetic Energy 2623.84257714 Eh
Virial Ratio 2.06388363
MP2 Energy -2795.71947629 Eh
Dispersion correction -0.114998877 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.17260 3.35054 0.17794
y 3.73210 -3.57923 0.15287
z 7.36894 -7.95153 -0.58259
μ [Debye] 1.59637

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2791.46317482 Eh
CPCM Dielectric -0.02055282 Eh
Nuclear Repulsion 8466.4051931 Eh
MP2 Energy -2795.71947629 Eh
Dispersion correction -0.114998877 Eh

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