GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-62-t3ob-rh 3p-me4tbuxphos-62-t3ob-rh-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/758
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 O25 2.007265
Pd1 O2 2.107525
Pd1 O5 2.279379
Pd1 P28 2.249317
O2 B3 1.341552
B3 O5 1.421169
B3 O4 1.386096
O4 H27 0.973736
O5 H7 0.979847
H6 C8 1.100311
C8 C10 1.421287
C8 C9 1.386307
C9 H20 1.099969
C9 C13 1.424686
C10 H18 1.100609
C10 C11 1.386729
C11 C12 1.425329
C11 H19 1.100572
C12 C13 1.442850
C12 C17 1.429731
C13 C14 1.426520
C14 C15 1.387133
C14 H23 1.099341
C15 C16 1.423070
C15 H24 1.100512
C16 C17 1.390278
C16 H21 1.100636
C17 H22 1.100946
O25 H26 0.977067
P28 C55 1.901078
P28 C29 1.931223
P28 C42 1.972622
C29 C30 1.541898
C29 C34 1.539676
C29 C38 1.537550
C30 H32 1.110985
C30 H31 1.106273
C30 H33 1.107203
C34 H36 1.106850
C34 H35 1.111025
C34 H37 1.108393
C38 H39 1.110898
C38 H40 1.103665
C38 H41 1.105249
C42 C47 1.543696
C42 C51 1.537191
C42 C43 1.547185
C43 H45 1.104097
C43 H44 1.111604
C43 H46 1.105576
C47 H48 1.105928
C47 H49 1.110227
C47 H50 1.104030
C51 H54 1.106887
C51 H52 1.111179
C51 H53 1.106047
C55 C56 1.425281
C55 C62 1.436913
C56 C57 1.502215
C56 C58 1.420557
C57 H103 1.092622
C57 H104 1.111799
C57 H105 1.106860
C58 C101 1.511294
C58 C59 1.410284
C59 C102 1.509398
C59 C60 1.419434
C60 C61 1.515364
C60 C62 1.427073
C61 H108 1.110143
C61 H107 1.108451
C61 H106 1.101213
C62 C63 1.510825
C63 C90 1.426295
C63 C64 1.429697
C64 C75 1.404015
C64 C65 1.530004
C65 H70 1.106636
C65 C71 1.539147
C65 C66 1.537924
C66 H67 1.110196
C66 H69 1.110131
C66 H68 1.108530
C71 H74 1.104636
C71 H73 1.109661
C71 H72 1.109688
C75 H76 1.100101
C75 C77 1.405036
C77 C78 1.523398
C77 C88 1.401368
C78 C80 1.541742
C78 H79 1.113553
C78 C84 1.533380
C80 H81 1.108102
C80 H82 1.110188
C80 H83 1.109119
C84 H86 1.108633
C84 H85 1.108845
C84 H87 1.109779
C88 H89 1.098429
C88 C90 1.407317
C90 C91 1.530198
C91 C97 1.540960
C91 H92 1.107274
C91 C93 1.536199
C93 H94 1.105794
C93 H95 1.110131
C93 H96 1.109240
C97 H98 1.105292
C97 H100 1.109929
C97 H99 1.110165
C101 H111 1.110050
C101 H110 1.110468
C101 H109 1.102715
C102 H113 1.103641
C102 H112 1.107640
C102 H114 1.111864

Solvation input

CPCM Dielectric -0.01471689Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2465.31866211 Eh
Nuclear Repulsion 8491.41454994 Eh
Electronic Energy -10956.73321205 Eh
One Electron Energy -20343.91941763 Eh
Two Electron Energy 9387.18620558 Eh
Potential Energy -4842.31156083 Eh
Kinetic Energy 2376.99289872 Eh
Virial Ratio 2.03715861
MP2 Energy -2469.48252826 Eh
Dispersion correction -0.112308177 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 82.83900 -81.14652 1.69248
y -59.58257 59.91517 0.33260
z -12.29784 11.75280 -0.54503
μ [Debye] 4.59789

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.31866211 Eh
CPCM Dielectric -0.01471689 Eh
Nuclear Repulsion 8491.41454994 Eh
MP2 Energy -2469.48252826 Eh
Dispersion correction -0.112308177 Eh

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