GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-19-t3 3p-me4tbuxphos-19-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/776
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H63O2PPd
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 2.000021
Pd1 C7 2.005909
Pd1 O4 2.218954
Pd1 P24 2.497846
O2 H3 0.976694
O4 H5 0.984382
O4 H6 0.991603
C7 C9 1.432912
C7 C8 1.397002
C8 C12 1.431020
C8 H19 1.102715
C9 H17 1.100888
C9 C10 1.387475
C10 C11 1.426641
C10 H18 1.102443
C11 C12 1.442204
C11 C16 1.425255
C12 C13 1.426311
C13 H22 1.101024
C13 C14 1.387819
C14 H23 1.100896
C14 C15 1.421097
C15 C16 1.387848
C15 H20 1.100654
C16 H21 1.101660
P24 C25 1.936065
P24 C38 1.968518
P24 C51 1.902897
C25 C30 1.535267
C25 C34 1.541966
C25 C26 1.540965
C26 H27 1.108922
C26 H28 1.111333
C26 H29 1.107725
C30 H33 1.104618
C30 H32 1.111277
C30 H31 1.105861
C34 H35 1.111373
C34 H37 1.107128
C34 H36 1.108379
C38 C39 1.542842
C38 C43 1.536067
C38 C47 1.547473
C39 H41 1.110861
C39 H40 1.103903
C39 H42 1.105502
C43 H46 1.105395
C43 H44 1.107336
C43 H45 1.111270
C47 H49 1.106564
C47 H48 1.111583
C47 H50 1.104854
C51 C106 1.424829
C51 C52 1.434314
C52 C91 1.424743
C52 C53 1.508014
C53 C54 1.428670
C53 C80 1.430517
C54 C70 1.528240
C54 C55 1.408286
C55 H69 1.099380
C55 C56 1.404961
C56 C57 1.521642
C56 C67 1.404215
C57 H62 1.112839
C57 C58 1.539932
C57 C63 1.535696
C58 H59 1.109553
C58 H61 1.110044
C58 H60 1.108145
C63 H66 1.108685
C63 H64 1.108775
C63 H65 1.109580
C67 H68 1.099682
C67 C80 1.412372
C70 C71 1.539383
C70 C75 1.534260
C70 H79 1.106720
C71 H74 1.108994
C71 H72 1.109864
C71 H73 1.104765
C75 H77 1.107558
C75 H76 1.110878
C75 H78 1.106823
C80 C81 1.532066
C81 C82 1.540090
C81 H86 1.107283
C81 C87 1.538831
C82 H85 1.109416
C82 H83 1.104960
C82 H84 1.110091
C87 H88 1.109748
C87 H89 1.108531
C87 H90 1.107834
C91 C96 1.418994
C91 C92 1.515062
C92 H94 1.109943
C92 H93 1.101889
C92 H95 1.109053
C96 C101 1.411013
C96 C97 1.509581
C97 H98 1.112064
C97 H99 1.103637
C97 H100 1.107712
C101 C102 1.511183
C101 C106 1.421553
C102 H104 1.102870
C102 H103 1.109855
C102 H105 1.110593
C106 C107 1.501873
C107 H109 1.112099
C107 H110 1.106922
C107 H108 1.092780

Solvation input

CPCM Dielectric -0.01533970Eh

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 -2289.64742850 Eh
Nuclear Repulsion 7513.67015886 Eh
Electronic Energy -9803.31758736 Eh
One Electron Energy -18146.35622262 Eh
Two Electron Energy 8343.03863526 Eh
Potential Energy -4491.47767357 Eh
Kinetic Energy 2201.83024507 Eh
Virial Ratio 2.03988372
MP2 Energy -2293.56245265 Eh
Dispersion correction -0.106396268 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 114.41223 -112.75730 1.65493
y -24.36205 23.20361 -1.15844
z 71.41463 -69.08461 2.33002
μ [Debye] 7.83838

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2289.6474285 Eh
CPCM Dielectric -0.0153397 Eh
Nuclear Repulsion 7513.67015886 Eh
MP2 Energy -2293.56245265 Eh
Dispersion correction -0.106396268 Eh

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