GENERAL INFO

Title: /3r-xphos/3r-xphos-21-t4/3r-xphos-21-t4-orcasp 3r-xphos-21-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3950
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H59O2PPd
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 2.034247
Pd1 O2 2.024398
Pd1 P24 2.258387
O2 H3 0.978451
O4 H6 0.979525
H5 C7 1.099462
C7 C8 1.406850
C7 C9 1.428473
C8 H19 1.099912
C8 C12 1.437930
C9 C10 1.384837
C9 H17 1.099988
C10 C11 1.435391
C10 H18 1.101216
C11 C16 1.422546
C11 C12 1.439507
C12 C13 1.420709
C13 C14 1.389643
C13 H22 1.100848
C14 C15 1.418558
C14 H23 1.100432
C15 H20 1.100555
C15 C16 1.389956
C16 H21 1.101162
P24 C42 1.876923
P24 C25 1.870418
P24 C59 1.853087
C25 C39 1.538577
C25 C26 1.535089
C25 H38 1.111672
C26 H37 1.114092
C26 C27 1.538219
C26 H36 1.108139
C27 H28 1.110510
C27 C30 1.533168
C27 H29 1.112700
C30 H32 1.113876
C30 C33 1.533339
C30 H31 1.110447
C33 C39 1.534016
C33 H34 1.112193
C33 H35 1.110480
C39 H40 1.112131
C39 H41 1.107742
C42 C43 1.544061
C42 H55 1.116777
C42 C56 1.545231
C43 H53 1.107406
C43 C44 1.534707
C43 H54 1.110883
C44 H45 1.110544
C44 H46 1.115030
C44 C47 1.533218
C47 H49 1.112484
C47 C50 1.531939
C47 H48 1.110779
C50 C56 1.533380
C50 H52 1.110749
C50 H51 1.114509
C56 H57 1.110042
C56 H58 1.105654
C59 C60 1.414913
C59 C68 1.421933
C60 H67 1.099083
C60 C61 1.399954
C61 C63 1.401671
C61 H62 1.100351
C63 H64 1.100488
C63 C65 1.399770
C65 C68 1.413316
C65 H66 1.100069
C68 C69 1.499431
C69 C70 1.424387
C69 C96 1.420457
C70 C71 1.526887
C70 C81 1.407639
C71 C72 1.542302
C71 H76 1.110498
C71 C77 1.532569
C72 H74 1.109463
C72 H73 1.110032
C72 H75 1.106586
C77 H78 1.110189
C77 H80 1.108960
C77 H79 1.106967
C81 C83 1.404604
C81 H82 1.100426
C83 C86 1.521949
C83 C84 1.405388
C84 C96 1.408717
C84 H85 1.099892
C86 C92 1.537166
C86 H87 1.112837
C86 C88 1.539099
C88 H89 1.108278
C88 H91 1.109701
C88 H90 1.110107
C92 H95 1.108930
C92 H93 1.108932
C92 H94 1.109625
C96 C97 1.527501
C97 C103 1.537491
C97 H98 1.110364
C97 C99 1.539873
C99 H100 1.109932
C99 H102 1.109648
C99 H101 1.107270
C103 H106 1.108937
C103 H105 1.109624
C103 H104 1.109112

Solvation input

CPCM Dielectric -0.01511222Eh

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 -2287.35655070 Eh
Nuclear Repulsion 7474.97849370 Eh
Electronic Energy -9762.33504439 Eh
One Electron Energy -18067.88787959 Eh
Two Electron Energy 8305.55283519 Eh
Potential Energy -4486.89399559 Eh
Kinetic Energy 2199.53744489 Eh
Virial Ratio 2.03992617
MP2 Energy -2291.2230328 Eh
Dispersion correction -0.102203171 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -80.77828 80.32946 -0.44882
y -3.01139 3.39003 0.37864
z -4.39651 4.29399 -0.10253
μ [Debye] 1.51513

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2287.3565507 Eh
CPCM Dielectric -0.01511222 Eh
Nuclear Repulsion 7474.9784937 Eh
MP2 Energy -2291.2230328 Eh
Dispersion correction -0.102203171 Eh

Report data Creative Commons License
This HTML file Creative Commons License