GENERAL INFO

Title: /3v-tbudavephos/3v-tbudavephos-00-lpdoh2/3v-tbudavephos-00-lpdoh2-orcasp 3v-tbudavephos-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3710
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C44H68N2O4P2Pd2
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 2.117358
Pd1 P11 2.285046
Pd1 O4 1.994866
Pd1 O9 2.130621
Pd1 Pd6 2.863475
O2 H3 0.981193
O2 Pd6 2.130664
O4 H5 0.980067
Pd6 O9 2.117554
Pd6 O7 1.994999
Pd6 P12 2.285070
O7 H8 0.980052
O9 H10 0.981192
P11 C55 1.924023
P11 C81 1.939044
P11 C94 1.862541
P12 C42 1.924016
P12 C68 1.938896
P12 C13 1.862663
C13 C14 1.426316
C13 C40 1.417205
C14 C34 1.417732
C14 C15 1.491907
C15 C24 1.434229
C15 C16 1.408097
C16 H23 1.095490
C16 C17 1.404507
C17 C19 1.398243
C17 H18 1.099159
C19 C21 1.402290
C19 H20 1.101147
C21 C24 1.416695
C21 H22 1.096831
C24 N25 1.407281
N25 C30 1.455417
N25 C26 1.445870
C26 H27 1.120482
C26 H29 1.107426
C26 H28 1.109601
C30 H31 1.117589
C30 H33 1.110792
C30 H32 1.100772
C34 C36 1.395750
C34 H35 1.099008
C36 H37 1.100659
C36 C38 1.403086
C38 H39 1.100417
C38 C40 1.397885
C40 H41 1.095625
C42 C51 1.538302
C42 C43 1.540948
C42 C47 1.540750
C43 H44 1.109587
C43 H46 1.111013
C43 H45 1.107885
C47 H49 1.108494
C47 H48 1.107849
C47 H50 1.111019
C51 H52 1.106597
C51 H53 1.104236
C51 H54 1.111068
C55 C56 1.540933
C55 C60 1.538293
C55 C64 1.540705
C56 H57 1.109583
C56 H59 1.111021
C56 H58 1.107880
C60 H63 1.111070
C60 H62 1.104233
C60 H61 1.106600
C64 H67 1.111022
C64 H65 1.108475
C64 H66 1.107809
C68 C73 1.541559
C68 C69 1.539588
C68 C77 1.537829
C69 H71 1.110874
C69 H72 1.107884
C69 H70 1.107422
C73 H74 1.105953
C73 H76 1.107122
C73 H75 1.110937
C77 H78 1.110943
C77 H79 1.106201
C77 H80 1.106339
C81 C82 1.539623
C81 C90 1.541550
C81 C86 1.537905
C82 H84 1.107878
C82 H85 1.110869
C82 H83 1.107418
C86 H89 1.106196
C86 H87 1.106379
C86 H88 1.110946
C90 H91 1.105958
C90 H92 1.110931
C90 H93 1.107140
C94 C95 1.426299
C94 C121 1.417267
C95 C115 1.417819
C95 C96 1.491973
C96 C97 1.408100
C96 C105 1.434280
C97 C99 1.404485
C97 H98 1.095466
C99 C101 1.398275
C99 H100 1.099151
C101 C103 1.402245
C101 H102 1.101178
C103 H104 1.096927
C103 C105 1.416677
C105 N106 1.407121
N106 C107 1.455367
N106 C111 1.445755
C107 H110 1.117595
C107 H108 1.110831
C107 H109 1.100799
C111 H113 1.107437
C111 H112 1.120515
C111 H114 1.109617
C115 H116 1.098997
C115 C117 1.395711
C117 H120 1.100669
C117 C118 1.403085
C118 H119 1.100405
C118 C121 1.397846
C121 H122 1.095610

Solvation input

CPCM Dielectric -0.01992568Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -3058.53059081 Eh
Nuclear Repulsion 10449.01311943 Eh
Electronic Energy -13507.54371024 Eh
One Electron Energy -25123.89375206 Eh
Two Electron Energy 11616.35004182 Eh
Potential Energy -5948.37478614 Eh
Kinetic Energy 2889.84419533 Eh
Virial Ratio 2.05837214
MP2 Energy -3063.3135588 Eh
Dispersion correction -0.132828636 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.16445 0.16773 0.00328
y 26.17811 -25.55442 0.62369
z -0.19500 0.18945 -0.00555
μ [Debye] 1.58538

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3058.53059081 Eh
CPCM Dielectric -0.01992568 Eh
Nuclear Repulsion 10449.01311943 Eh
MP2 Energy -3063.3135588 Eh
Dispersion correction -0.132828636 Eh

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