GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-65-ts-t3ob-1h2o-t4ob 3p-me4tbuxphos-65-ts-t3ob-1h2o-t4ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/756
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C33H58BO5PPd
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 2.118403
Pd1 O6 2.235073
Pd1 P13 2.265849
Pd1 O2 1.997369
O2 H3 0.979701
O4 B5 1.466570
O4 H11 1.322567
B5 O8 1.400770
B5 O10 1.668444
B5 O6 1.486889
O6 H7 0.976312
O8 H9 0.971549
O10 H11 1.172523
O10 H12 0.977137
P13 C14 1.975262
P13 C27 1.913413
P13 C87 1.932874
C14 C19 1.544904
C14 C23 1.549607
C14 C15 1.537462
C15 H18 1.106964
C15 H17 1.106498
C15 H16 1.111019
C19 H20 1.110080
C19 H22 1.105609
C19 H21 1.103595
C23 H26 1.107107
C23 H24 1.111210
C23 H25 1.103558
C27 C28 1.426426
C27 C48 1.439914
C28 C33 1.421419
C28 C29 1.500885
C29 H31 1.091092
C29 H32 1.106739
C29 H30 1.111595
C33 C34 1.511211
C33 C38 1.408289
C34 H35 1.109657
C34 H36 1.102813
C34 H37 1.110722
C38 C44 1.509792
C38 C39 1.418105
C39 C48 1.423649
C39 C40 1.512340
C40 H42 1.102095
C40 H43 1.109683
C40 H41 1.109280
C44 H46 1.104101
C44 H45 1.112190
C44 H47 1.107064
C48 C49 1.506839
C49 C50 1.430470
C49 C76 1.423766
C50 C61 1.408346
C50 C51 1.530919
C51 H60 1.107687
C51 C52 1.536125
C51 C56 1.540719
C52 H53 1.108800
C52 H54 1.109994
C52 H55 1.107411
C56 H57 1.109565
C56 H58 1.110087
C56 H59 1.105182
C61 H62 1.099373
C61 C63 1.406615
C63 C64 1.520497
C63 C74 1.400631
C64 C69 1.541400
C64 C65 1.534845
C64 H73 1.112613
C65 H68 1.108973
C65 H67 1.108548
C65 H66 1.109721
C69 H70 1.110360
C69 H71 1.109759
C69 H72 1.108097
C74 H75 1.102009
C74 C76 1.407778
C76 C77 1.528352
C77 C83 1.534478
C77 H78 1.109358
C77 C79 1.541800
C79 H80 1.104117
C79 H81 1.109693
C79 H82 1.109511
C83 H84 1.103861
C83 H86 1.108841
C83 H85 1.110366
C87 C88 1.535702
C87 C96 1.538192
C87 C92 1.540535
C88 H89 1.104368
C88 H91 1.110836
C88 H90 1.105707
C92 H95 1.111204
C92 H93 1.106248
C92 H94 1.107105
C96 H97 1.108323
C96 H99 1.110768
C96 H98 1.102538

Solvation input

CPCM Dielectric -0.01428274Eh

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
P 2.1200
C 1.8500

Total SCF energy

Value Units
Total Energy -2156.85558408 Eh
Nuclear Repulsion 6521.84681817 Eh
Electronic Energy -8678.70240225 Eh
One Electron Energy -15996.57501896 Eh
Two Electron Energy 7317.87261670 Eh
Potential Energy -4226.83492693 Eh
Kinetic Energy 2069.97934285 Eh
Virial Ratio 2.04196962
MP2 Energy -2160.432761 Eh
Dispersion correction -0.092633044 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.85686 -6.90649 0.95037
y -116.30887 113.57489 -2.73397
z -88.85775 87.91693 -0.94082
μ [Debye] 7.73599

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2156.85558408 Eh
CPCM Dielectric -0.01428274 Eh
Nuclear Repulsion 6521.84681817 Eh
MP2 Energy -2160.432761 Eh
Dispersion correction -0.092633044 Eh

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