GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-00-lpdoh2/3g-ptbu2cy-00-lpdoh2-orcasp 3g-ptbu2cy-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4720
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C28H62O4P2Pd2
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 P55 2.257835
Pd1 O2 2.113517
Pd1 O4 1.988744
Pd1 O9 2.130909
Pd1 Pd6 2.893696
O2 H3 0.977833
O2 Pd6 2.131510
O4 H5 0.979834
Pd6 O7 1.984384
Pd6 P11 2.259099
Pd6 O9 2.117494
O7 H8 0.980022
O9 H10 0.977993
P11 C12 1.918741
P11 C38 1.881537
P11 C25 1.912503
C12 C21 1.538555
C12 C13 1.542934
C12 C17 1.543170
C13 H16 1.106567
C13 H14 1.107490
C13 H15 1.110320
C17 H18 1.111150
C17 H20 1.104414
C17 H19 1.108509
C21 H23 1.106496
C21 H22 1.111289
C21 H24 1.106240
C25 C30 1.538255
C25 C26 1.545091
C25 C34 1.541109
C26 H28 1.111409
C26 H27 1.108509
C26 H29 1.104983
C30 H32 1.106207
C30 H31 1.107000
C30 H33 1.111194
C34 H35 1.111094
C34 H36 1.107455
C34 H37 1.106780
C38 C39 1.539972
C38 C51 1.542883
C38 H54 1.113480
C39 C42 1.537894
C39 H40 1.107174
C39 H41 1.109571
C42 H50 1.113351
C42 H43 1.110583
C42 C44 1.533321
C44 C47 1.532337
C44 H46 1.110316
C44 H45 1.113933
C47 H48 1.110264
C47 H49 1.110921
C47 C51 1.533504
C51 H52 1.111598
C51 H53 1.109348
P55 C69 1.911963
P55 C56 1.920101
P55 C82 1.870931
C56 C57 1.544472
C56 C65 1.538555
C56 C61 1.543342
C57 H59 1.110430
C57 H58 1.110287
C57 H60 1.107133
C61 H62 1.108607
C61 H63 1.104231
C61 H64 1.110893
C65 H68 1.107031
C65 H67 1.106243
C65 H66 1.111132
C69 C74 1.542976
C69 C78 1.537841
C69 C70 1.539791
C70 H71 1.108180
C70 H72 1.106327
C70 H73 1.111204
C74 H77 1.111040
C74 H76 1.104707
C74 H75 1.105936
C78 H81 1.106887
C78 H80 1.106015
C78 H79 1.111289
C82 H98 1.113760
C82 C83 1.539475
C82 C95 1.541879
C83 H85 1.110136
C83 C86 1.538145
C83 H84 1.107007
C86 H94 1.113051
C86 H87 1.110636
C86 C88 1.533280
C88 H90 1.110447
C88 C91 1.533365
C88 H89 1.114022
C91 H93 1.112043
C91 C95 1.534268
C91 H92 1.110480
C95 H96 1.112796
C95 H97 1.108890

Solvation input

CPCM Dielectric -0.01303609Eh

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 -2337.93472382 Eh
Nuclear Repulsion 6124.72445182 Eh
Electronic Energy -8462.65917564 Eh
One Electron Energy -15514.74134530 Eh
Two Electron Energy 7052.08216966 Eh
Potential Energy -4510.22745503 Eh
Kinetic Energy 2172.29273121 Eh
Virial Ratio 2.07625215
MP2 Energy -2341.43555398 Eh
Dispersion correction -0.091155158 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.83062 36.64058 -0.19003
y -150.02427 149.80513 -0.21914
z 13.40392 -13.07490 0.32902
μ [Debye] 1.11489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2337.93472382 Eh
CPCM Dielectric -0.01303609 Eh
Nuclear Repulsion 6124.72445182 Eh
MP2 Energy -2341.43555398 Eh
Dispersion correction -0.091155158 Eh

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