GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-24-t5 3p-me4tbuxphos-24-t5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/771
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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 O27 1.996941
Pd1 C10 1.999874
Pd1 O2 2.220540
O2 B4 1.408160
O2 H3 0.986139
B4 O5 1.383450
B4 O6 1.374694
O5 H30 0.972651
O6 H29 0.972445
O7 H8 0.989067
O7 H9 0.975643
C10 C11 1.396774
C10 C12 1.434353
C11 H22 1.100044
C11 C15 1.432943
C12 C13 1.386785
C12 H20 1.099710
C13 H21 1.102496
C13 C14 1.428215
C14 C19 1.425256
C14 C15 1.441671
C15 C16 1.425338
C16 H25 1.101207
C16 C17 1.387957
C17 H26 1.100785
C17 C18 1.421026
C18 H23 1.100645
C18 C19 1.388143
C19 H24 1.101708
O27 H28 0.977105
P31 C58 1.906659
P31 C45 1.941175
P31 C32 1.966151
C32 C37 1.546338
C32 C33 1.543631
C32 C41 1.536354
C33 H34 1.110558
C33 H36 1.105730
C33 H35 1.103679
C37 H40 1.104444
C37 H39 1.111181
C37 H38 1.106130
C41 H42 1.105684
C41 H44 1.108179
C41 H43 1.111118
C45 C50 1.535649
C45 C54 1.540414
C45 C46 1.540985
C46 H48 1.107403
C46 H49 1.111457
C46 H47 1.108527
C50 H53 1.111290
C50 H51 1.105859
C50 H52 1.104746
C54 H55 1.109064
C54 H56 1.111404
C54 H57 1.107165
C58 C113 1.424997
C58 C59 1.433668
C59 C60 1.506045
C59 C98 1.424681
C60 C61 1.430191
C60 C87 1.428366
C61 C77 1.534979
C61 C62 1.413375
C62 H76 1.102598
C62 C63 1.406281
C63 C64 1.522717
C63 C74 1.405596
C64 C70 1.534663
C64 H69 1.112606
C64 C65 1.540945
C65 H66 1.108601
C65 H67 1.110022
C65 H68 1.109550
C70 H72 1.106573
C70 H73 1.109081
C70 H71 1.109852
C74 H75 1.098711
C74 C87 1.408640
C77 H86 1.107515
C77 C78 1.541257
C77 C82 1.536192
C78 H80 1.109311
C78 H81 1.110004
C78 H79 1.103351
C82 H85 1.105141
C82 H83 1.110720
C82 H84 1.108486
C87 C88 1.530490
C88 C89 1.540456
C88 H93 1.105648
C88 C94 1.531860
C89 H91 1.103731
C89 H92 1.109644
C89 H90 1.108880
C94 H97 1.107795
C94 H95 1.103360
C94 H96 1.110651
C98 C99 1.515796
C98 C103 1.418620
C99 H100 1.102260
C99 H102 1.109540
C99 H101 1.108652
C103 C108 1.410940
C103 C104 1.509667
C104 H106 1.103717
C104 H107 1.112152
C104 H105 1.107664
C108 C113 1.421766
C108 C109 1.511403
C109 H110 1.110733
C109 H112 1.109720
C109 H111 1.102945
C113 C114 1.501115
C114 H116 1.092153
C114 H115 1.112378
C114 H117 1.106810

Solvation input

CPCM Dielectric -0.01735012Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2541.55337753 Eh
Nuclear Repulsion 8729.19857447 Eh
Electronic Energy -11270.75195200 Eh
One Electron Energy -20922.91507814 Eh
Two Electron Energy 9652.16312614 Eh
Potential Energy -4994.66663137 Eh
Kinetic Energy 2453.11325384 Eh
Virial Ratio 2.03605220
MP2 Energy -2545.84319115 Eh
Dispersion correction -0.114208546 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 123.11669 -120.94624 2.17044
y -45.00547 44.12526 -0.88021
z -2.42702 3.77646 1.34944
μ [Debye] 6.87065

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.55337753 Eh
CPCM Dielectric -0.01735012 Eh
Nuclear Repulsion 8729.19857447 Eh
MP2 Energy -2545.84319115 Eh
Dispersion correction -0.114208546 Eh

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