GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-15-t2 3p-me4tbuxphos-15-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/780
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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 2.203150
Pd1 C9 2.007616
Pd1 O2 1.994436
O2 H3 0.977004
O4 B7 1.394498
O4 H6 0.990358
O5 B7 1.360150
O5 H26 0.984328
B7 O8 1.375212
O8 H27 0.973677
C9 C11 1.433855
C9 C10 1.395294
C10 C14 1.426725
C10 H21 1.100527
C11 H19 1.101143
C11 C12 1.390321
C12 C13 1.424652
C12 H20 1.102246
C13 C18 1.425998
C13 C14 1.443549
C14 C15 1.427595
C15 C16 1.386765
C15 H24 1.101146
C16 H25 1.100874
C16 C17 1.422258
C17 C18 1.387074
C17 H22 1.100652
C18 H23 1.101616
P28 C55 1.904238
P28 C29 1.936086
P28 C42 1.968056
C29 C38 1.541819
C29 C30 1.541349
C29 C34 1.535310
C30 H32 1.107530
C30 H31 1.111321
C30 H33 1.108922
C34 H36 1.104565
C34 H35 1.111219
C34 H37 1.105688
C38 H40 1.107374
C38 H41 1.111362
C38 H39 1.108083
C42 C43 1.543102
C42 C47 1.536239
C42 C51 1.546768
C43 H44 1.110762
C43 H45 1.105616
C43 H46 1.103636
C47 H48 1.111234
C47 H49 1.105834
C47 H50 1.107524
C51 H53 1.111330
C51 H54 1.106304
C51 H52 1.103892
C55 C110 1.424890
C55 C56 1.434066
C56 C57 1.505933
C56 C95 1.423913
C57 C84 1.433465
C57 C58 1.427021
C58 C74 1.530826
C58 C59 1.410081
C59 H73 1.099230
C59 C60 1.403763
C60 C61 1.521616
C60 C71 1.405224
C61 C62 1.538686
C61 C67 1.538288
C61 H66 1.112754
C62 H64 1.109433
C62 H63 1.109988
C62 H65 1.108302
C67 H70 1.108957
C67 H68 1.107744
C67 H69 1.109212
C71 C84 1.410718
C71 H72 1.099614
C74 C79 1.534258
C74 H83 1.107912
C74 C75 1.539526
C75 H77 1.104344
C75 H78 1.108935
C75 H76 1.109687
C79 H82 1.110812
C79 H81 1.106383
C79 H80 1.107645
C84 C85 1.533948
C85 C86 1.540848
C85 C91 1.538065
C85 H90 1.107370
C86 H88 1.110016
C86 H87 1.104234
C86 H89 1.109422
C91 H94 1.108684
C91 H92 1.106690
C91 H93 1.109849
C95 C100 1.418947
C95 C96 1.514836
C96 H97 1.108822
C96 H98 1.102131
C96 H99 1.109841
C100 C101 1.509449
C100 C105 1.411062
C101 H103 1.103874
C101 H102 1.112210
C101 H104 1.107493
C105 C106 1.511224
C105 C110 1.421409
C106 H108 1.109902
C106 H109 1.102950
C106 H107 1.110633
C110 C111 1.501587
C111 H112 1.106764
C111 H114 1.112226
C111 H113 1.092605

Solvation input

CPCM Dielectric -0.01611435Eh

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 -2465.31257987 Eh
Nuclear Repulsion 8365.73365611 Eh
Electronic Energy -10831.04623597 Eh
One Electron Energy -20090.41484454 Eh
Two Electron Energy 9259.36860857 Eh
Potential Energy -4842.34702405 Eh
Kinetic Energy 2377.03444418 Eh
Virial Ratio 2.03713793
MP2 Energy -2469.48036697 Eh
Dispersion correction -0.111992084 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -93.32067 91.21480 -2.10586
y -98.84464 97.48342 -1.36122
z 18.18523 -16.70682 1.47841
μ [Debye] 7.39889

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.31257987 Eh
CPCM Dielectric -0.01611435 Eh
Nuclear Repulsion 8365.73365611 Eh
MP2 Energy -2469.48036697 Eh
Dispersion correction -0.111992084 Eh

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