GENERAL INFO

Title: /3i-xphos/3i-xphos-19-t3 3i-xphos-19-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1116
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 C7 2.011206
Pd1 O2 1.996700
Pd1 O4 2.194028
Pd1 P24 2.416763
O2 H3 0.977206
O4 H6 0.994146
O4 H5 0.986103
C7 C8 1.399292
C7 C9 1.431765
C8 H19 1.105251
C8 C12 1.430932
C9 H17 1.100076
C9 C10 1.387964
C10 C11 1.426464
C10 H18 1.102592
C11 C12 1.442495
C11 C16 1.425349
C12 C13 1.425954
C13 C14 1.387529
C13 H22 1.101762
C14 C15 1.421428
C14 H23 1.100846
C15 C16 1.387607
C15 H20 1.100621
C16 H21 1.101648
P24 C25 1.885435
P24 C42 1.873287
P24 C59 1.865707
C25 C39 1.540609
C25 C26 1.535152
C25 H38 1.113874
C26 C27 1.537850
C26 H37 1.113182
C26 H36 1.108321
C27 C30 1.533540
C27 H28 1.110520
C27 H29 1.113816
C30 C33 1.533829
C30 H31 1.110453
C30 H32 1.113557
C33 C39 1.534627
C33 H34 1.113466
C33 H35 1.110343
C39 H40 1.110847
C39 H41 1.107799
C42 H55 1.114743
C42 C43 1.545239
C42 C56 1.542699
C43 H53 1.109066
C43 C44 1.534105
C43 H54 1.111425
C44 H45 1.110536
C44 H46 1.114790
C44 C47 1.532813
C47 C50 1.532425
C47 H48 1.110681
C47 H49 1.112158
C50 H51 1.114613
C50 C56 1.535309
C50 H52 1.110501
C56 H58 1.108208
C56 H57 1.111435
C59 C68 1.421399
C59 C60 1.414225
C60 H67 1.098998
C60 C61 1.400798
C61 C63 1.401582
C61 H62 1.100502
C63 C65 1.399836
C63 H64 1.100473
C65 C68 1.413080
C65 H66 1.100495
C68 C69 1.498350
C69 C96 1.421259
C69 C70 1.422695
C70 C81 1.407544
C70 C71 1.526207
C71 C77 1.533328
C71 C72 1.542030
C71 H76 1.109661
C72 H74 1.109288
C72 H75 1.107770
C72 H73 1.110061
C77 H79 1.110887
C77 H80 1.109228
C77 H78 1.110469
C81 H82 1.099896
C81 C83 1.403407
C83 C86 1.521554
C83 C84 1.410579
C84 H85 1.101461
C84 C96 1.411851
C86 C88 1.537583
C86 H87 1.111374
C86 C92 1.538347
C88 H91 1.109193
C88 H89 1.108382
C88 H90 1.110094
C92 H94 1.110798
C92 H95 1.108905
C92 H93 1.107594
C96 C97 1.527658
C97 C103 1.537634
C97 H98 1.110364
C97 C99 1.539879
C99 H101 1.107129
C99 H100 1.109905
C99 H102 1.109406
C103 H106 1.108073
C103 H105 1.109703
C103 H104 1.108900

Solvation input

CPCM Dielectric -0.01540374Eh

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 -2287.35958251 Eh
Nuclear Repulsion 7298.61164252 Eh
Electronic Energy -9585.97122503 Eh
One Electron Energy -17713.89256782 Eh
Two Electron Energy 8127.92134279 Eh
Potential Energy -4486.93008826 Eh
Kinetic Energy 2199.57050575 Eh
Virial Ratio 2.03991192
MP2 Energy -2291.22216918 Eh
Dispersion correction -0.099714732 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -70.80691 68.97079 -1.83612
y -58.47655 56.82802 -1.64852
z -8.61922 7.69102 -0.92820
μ [Debye] 6.70116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2287.35958251 Eh
CPCM Dielectric -0.01540374 Eh
Nuclear Repulsion 7298.61164252 Eh
MP2 Energy -2291.22216918 Eh
Dispersion correction -0.099714732 Eh

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