GENERAL INFO

Title: /3i-xphos/3i-xphos-13-t1 3i-xphos-13-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1122
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 C9 2.303722
Pd1 O2 1.987482
Pd1 O4 2.093667
Pd1 C10 2.394179
Pd1 P28 2.305544
O2 H3 0.979411
O4 B7 1.570256
O4 H6 0.984563
O5 H26 0.972257
O5 B7 1.458405
B7 O8 1.439719
B7 C9 1.647407
O8 H27 0.973351
C9 C11 1.442305
C9 C10 1.416950
C10 H21 1.102423
C10 C14 1.439551
C11 H19 1.100370
C11 C12 1.379337
C12 C13 1.436829
C12 H20 1.102064
C13 C14 1.440193
C13 C18 1.423427
C14 C15 1.420357
C15 C16 1.390316
C15 H24 1.100379
C16 C17 1.417803
C16 H25 1.100462
C17 H22 1.100544
C17 C18 1.390175
C18 H23 1.101324
P28 C63 1.853598
P28 C29 1.871339
P28 C46 1.874835
C29 C43 1.545072
C29 H42 1.116285
C29 C30 1.544372
C30 H41 1.110378
C30 C31 1.534778
C30 H40 1.106003
C31 H32 1.110354
C31 C34 1.532437
C31 H33 1.114481
C34 H36 1.112377
C34 H35 1.110578
C34 C37 1.532892
C37 H38 1.114791
C37 C43 1.534365
C37 H39 1.110415
C43 H45 1.107789
C43 H44 1.110142
C46 C47 1.538546
C46 C60 1.536795
C46 H59 1.111676
C47 H58 1.111590
C47 C48 1.533912
C47 H57 1.108217
C48 H49 1.109957
C48 C51 1.532789
C48 H50 1.113189
C51 H53 1.113617
C51 C54 1.533407
C51 H52 1.110465
C54 H56 1.110457
C54 C60 1.538565
C54 H55 1.113129
C60 H61 1.113655
C60 H62 1.107900
C63 C64 1.415100
C63 C72 1.420278
C64 C65 1.399760
C64 H71 1.098967
C65 H66 1.100307
C65 C67 1.401823
C67 H68 1.100435
C67 C69 1.399469
C69 C72 1.413697
C69 H70 1.100127
C72 C73 1.498572
C73 C100 1.424963
C73 C74 1.419075
C74 C85 1.411528
C74 C75 1.528012
C75 H80 1.110715
C75 C76 1.540650
C75 C81 1.536984
C76 H78 1.109761
C76 H79 1.109550
C76 H77 1.107056
C81 H84 1.107511
C81 H83 1.109300
C81 H82 1.109065
C85 H86 1.098959
C85 C87 1.406071
C87 C88 1.407133
C87 C90 1.524019
C88 C100 1.404386
C88 H89 1.100898
C90 C92 1.532760
C90 H91 1.114138
C90 C96 1.541165
C92 H95 1.110531
C92 H94 1.109339
C92 H93 1.108830
C96 H98 1.108543
C96 H99 1.109976
C96 H97 1.109445
C100 C101 1.527080
C101 C107 1.532801
C101 C103 1.541764
C101 H102 1.110317
C103 H104 1.107121
C103 H105 1.109376
C103 H106 1.110027
C107 H110 1.109743
C107 H108 1.107053
C107 H109 1.109057

Solvation input

CPCM Dielectric -0.01576554Eh

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 -2463.00617093 Eh
Nuclear Repulsion 8311.55930661 Eh
Electronic Energy -10774.56547754 Eh
One Electron Energy -19980.33342435 Eh
Two Electron Energy 9205.76794681 Eh
Potential Energy -4837.75889267 Eh
Kinetic Energy 2374.75272174 Eh
Virial Ratio 2.03716322
MP2 Energy -2467.1278126 Eh
Dispersion correction -0.106681974 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 76.93725 -75.44957 1.48768
y -30.92356 31.00148 0.07791
z 19.99161 -19.20092 0.79069
μ [Debye] 4.28687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2463.00617093 Eh
CPCM Dielectric -0.01576554 Eh
Nuclear Repulsion 8311.55930661 Eh
MP2 Energy -2467.1278126 Eh
Dispersion correction -0.106681974 Eh

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