GENERAL INFO

Title: /3i-xphos/3i-xphos-34-ya 3i-xphos-34-ya-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1108
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H60BO4PPd
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 2.105267
Pd1 C100 2.400000
Pd1 C73 2.321983
Pd1 P28 2.232679
Pd1 O7 1.990387
O2 H4 0.978460
O2 B5 1.565210
O3 H27 0.972232
O3 B5 1.463261
B5 C9 1.632661
B5 O6 1.463061
O6 H26 0.973011
O7 H8 0.997659
C9 C10 1.394002
C9 C11 1.432171
C10 H21 1.102749
C10 C14 1.426577
C11 H19 1.104040
C11 C12 1.387518
C12 H20 1.102353
C12 C13 1.426330
C13 C18 1.426018
C13 C14 1.444420
C14 C15 1.426983
C15 H24 1.101912
C15 C16 1.387421
C16 H25 1.100952
C16 C17 1.422126
C17 C18 1.387721
C17 H22 1.100848
C18 H23 1.101901
P28 C29 1.864175
P28 C63 1.829043
P28 C46 1.857064
C29 C30 1.541311
C29 H45 1.115694
C29 C42 1.537402
C30 H40 1.110417
C30 H41 1.108779
C30 C31 1.534778
C31 H39 1.114267
C31 H32 1.109881
C31 C33 1.532626
C33 H35 1.112910
C33 H34 1.110124
C33 C36 1.532623
C36 H38 1.113661
C36 C42 1.534405
C36 H37 1.110262
C42 H44 1.110150
C42 H43 1.109917
C46 H62 1.114309
C46 C59 1.535762
C46 C47 1.536332
C47 C48 1.537866
C47 H57 1.112969
C47 H58 1.109777
C48 H49 1.110359
C48 H56 1.112880
C48 C50 1.533978
C50 H52 1.113698
C50 H51 1.110175
C50 C53 1.533568
C53 H54 1.110175
C53 C59 1.533334
C53 H55 1.113127
C59 H61 1.109550
C59 H60 1.112638
C63 C72 1.416345
C63 C64 1.410060
C64 H65 1.100378
C64 C66 1.401028
C66 C68 1.404098
C66 H67 1.100283
C68 H69 1.100483
C68 C70 1.401601
C70 H71 1.100176
C70 C72 1.411798
C72 C73 1.513959
C73 C74 1.454474
C73 C100 1.448515
C74 C75 1.524916
C74 C85 1.390192
C75 H84 1.108790
C75 C76 1.540823
C75 C80 1.538888
C76 H78 1.109710
C76 H79 1.109360
C76 H77 1.106712
C80 H81 1.109309
C80 H83 1.107377
C80 H82 1.110398
C85 H86 1.100228
C85 C87 1.423078
C87 C88 1.394440
C87 C90 1.522784
C88 C100 1.428368
C88 H89 1.098115
C90 C91 1.530080
C90 H99 1.112250
C90 C95 1.540288
C91 H93 1.108200
C91 H92 1.107677
C91 H94 1.110647
C95 H98 1.108614
C95 H97 1.107928
C95 H96 1.110223
C100 C101 1.528701
C101 H102 1.106534
C101 C107 1.539704
C101 C103 1.535465
C103 H106 1.108741
C103 H105 1.109031
C103 H104 1.109329
C107 H108 1.107781
C107 H109 1.109310
C107 H110 1.109507

Solvation input

CPCM Dielectric -0.02071178Eh

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 -2463.00235598 Eh
Nuclear Repulsion 8099.28291525 Eh
Electronic Energy -10562.28527123 Eh
One Electron Energy -19555.20052814 Eh
Two Electron Energy 8992.91525691 Eh
Potential Energy -4837.70015567 Eh
Kinetic Energy 2374.69779969 Eh
Virial Ratio 2.03718560
MP2 Energy -2467.12850534 Eh
Dispersion correction -0.104771542 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.55670 25.49463 2.93793
y -42.27953 38.82331 -3.45622
z 49.31461 -48.82597 0.48864
μ [Debye] 11.59675

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2463.00235598 Eh
CPCM Dielectric -0.02071178 Eh
Nuclear Repulsion 8099.28291525 Eh
MP2 Energy -2467.12850534 Eh
Dispersion correction -0.104771542 Eh

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