GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-13-t1 3p-me4tbuxphos-13-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/782
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 C10 2.395335
Pd1 O2 1.987962
Pd1 O4 2.089331
Pd1 C9 2.325048
Pd1 P28 2.371710
O2 H3 0.978869
O4 B7 1.560198
O4 H6 0.984223
O5 H26 0.972204
O5 B7 1.463010
B7 O8 1.439924
B7 C9 1.646554
O8 H27 0.973254
C9 C10 1.416228
C9 C11 1.442156
C10 C14 1.440251
C10 H21 1.100924
C11 H19 1.100400
C11 C12 1.378591
C12 H20 1.102072
C12 C13 1.436825
C13 C14 1.439575
C13 C18 1.423033
C14 C15 1.420209
C15 C16 1.390484
C15 H24 1.099643
C16 H25 1.100501
C16 C17 1.417523
C17 H22 1.100588
C17 C18 1.390370
C18 H23 1.101329
P28 C55 1.909709
P28 C29 1.931164
P28 C42 1.974479
C29 C30 1.536404
C29 C38 1.538305
C29 C34 1.541447
C30 H33 1.105950
C30 H31 1.104082
C30 H32 1.110936
C34 H36 1.111086
C34 H37 1.107404
C34 H35 1.106052
C38 H40 1.108248
C38 H39 1.110974
C38 H41 1.104207
C42 C43 1.546335
C42 C47 1.539296
C42 C51 1.549032
C43 H45 1.102952
C43 H44 1.105231
C43 H46 1.110199
C47 H49 1.111145
C47 H50 1.106651
C47 H48 1.106689
C51 H54 1.104435
C51 H52 1.111286
C51 H53 1.106259
C55 C110 1.427208
C55 C56 1.438143
C56 C95 1.425922
C56 C57 1.508845
C57 C84 1.435996
C57 C58 1.424471
C58 C59 1.410697
C58 C74 1.529389
C59 C60 1.400851
C59 H73 1.100155
C60 C71 1.408579
C60 C61 1.523856
C61 H66 1.112829
C61 C62 1.541479
C61 C67 1.533547
C62 H63 1.110044
C62 H64 1.109703
C62 H65 1.108637
C67 H68 1.108750
C67 H69 1.108651
C67 H70 1.110171
C71 H72 1.099411
C71 C84 1.406882
C74 C79 1.536765
C74 C75 1.542362
C74 H83 1.107643
C75 H76 1.109301
C75 H78 1.103869
C75 H77 1.109970
C79 H80 1.109196
C79 H82 1.107879
C79 H81 1.109571
C84 C85 1.537321
C85 H90 1.109244
C85 C91 1.538583
C85 C86 1.541854
C86 H87 1.109770
C86 H89 1.104373
C86 H88 1.109322
C91 H94 1.110054
C91 H92 1.108595
C91 H93 1.107416
C95 C100 1.418480
C95 C96 1.513122
C96 H97 1.108630
C96 H98 1.101499
C96 H99 1.109998
C100 C105 1.408817
C100 C101 1.509389
C101 H102 1.112217
C101 H104 1.106963
C101 H103 1.104100
C105 C110 1.420641
C105 C106 1.510923
C106 H107 1.110477
C106 H108 1.109922
C106 H109 1.102734
C110 C111 1.500764
C111 H112 1.107117
C111 H113 1.090896
C111 H114 1.111431

Solvation input

CPCM Dielectric -0.01585412Eh

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 -2465.28576116 Eh
Nuclear Repulsion 8539.26805130 Eh
Electronic Energy -11004.55381246 Eh
One Electron Energy -20438.54130689 Eh
Two Electron Energy 9433.98749442 Eh
Potential Energy -4842.27719556 Eh
Kinetic Energy 2376.99143440 Eh
Virial Ratio 2.03714541
MP2 Energy -2469.46068738 Eh
Dispersion correction -0.113680217 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 99.82842 -97.60799 2.22043
y 72.70423 -72.34872 0.35551
z -25.68686 25.13695 -0.54991
μ [Debye] 5.88419

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.28576116 Eh
CPCM Dielectric -0.01585412 Eh
Nuclear Repulsion 8539.2680513 Eh
MP2 Energy -2469.46068738 Eh
Dispersion correction -0.113680217 Eh

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