GENERAL INFO

Title: /3z-adjohnphos/3z-adjohnphos-01-rxt/3z-adjohnphos-01-rxt-orcasp 3z-adjohnphos-01-rxt-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3284
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H50BO4PPd
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 P28 2.270548
Pd1 O8 2.116795
Pd1 O4 2.143444
Pd1 O2 1.995481
O2 H3 0.979446
O4 B7 1.550076
O4 H6 0.979901
O5 B7 1.430999
O5 H26 0.971235
B7 O8 1.556165
B7 C9 1.609261
O8 H27 0.983695
C9 C10 1.393274
C9 C11 1.431043
C10 H21 1.102234
C10 C14 1.425527
C11 C12 1.386958
C11 H19 1.103082
C12 H20 1.102008
C12 C13 1.426091
C13 C18 1.425757
C13 C14 1.443131
C14 C15 1.426733
C15 H24 1.101672
C15 C16 1.387343
C16 H25 1.100826
C16 C17 1.422163
C17 C18 1.387572
C17 H22 1.100789
C18 H23 1.101698
P28 C29 1.862247
P28 C75 1.906427
P28 C50 1.924119
C29 C38 1.428166
C29 C30 1.415807
C30 C31 1.399214
C30 H37 1.096250
C31 C33 1.400847
C31 H32 1.100234
C33 H34 1.100437
C33 C35 1.397650
C35 C38 1.416816
C35 H36 1.100279
C38 C39 1.492240
C39 C48 1.411721
C39 C40 1.416695
C40 C42 1.403746
C40 H41 1.101508
C42 H43 1.099209
C42 C44 1.405039
C44 H45 1.100569
C44 C46 1.402904
C46 C48 1.405388
C46 H47 1.100248
C48 H49 1.095644
C50 C69 1.551479
C50 C72 1.548223
C50 C51 1.555714
C51 H52 1.109161
C51 C54 1.540710
C51 H53 1.108564
C54 C66 1.538039
C54 C56 1.537998
C54 H55 1.109912
C56 H65 1.111362
C56 C58 1.538668
C56 H57 1.108406
C58 C69 1.542804
C58 C60 1.539114
C58 H59 1.110945
C60 H64 1.111225
C60 C61 1.539818
C60 H63 1.112098
C61 H62 1.111303
C61 C66 1.538894
C61 C72 1.546360
C66 H68 1.111241
C66 H67 1.111766
C69 H71 1.109544
C69 H70 1.108792
C72 H73 1.108407
C72 H74 1.108651
C75 C97 1.548823
C75 C94 1.550674
C75 C76 1.551968
C76 H78 1.112089
C76 H77 1.107518
C76 C79 1.541893
C79 H80 1.110918
C79 C91 1.538077
C79 C81 1.540161
C81 H90 1.111581
C81 H82 1.109730
C81 C83 1.539802
C83 C85 1.539229
C83 C94 1.541375
C83 H84 1.110868
C85 H88 1.111895
C85 C86 1.539904
C85 H89 1.111457
C86 C91 1.538651
C86 C97 1.546879
C86 H87 1.111245
C91 H92 1.111607
C91 H93 1.111486
C94 H96 1.109403
C94 H95 1.109147
C97 H98 1.108871
C97 H99 1.106929

Solvation input

CPCM Dielectric -0.01575162Eh

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 -2419.11514706 Eh
Nuclear Repulsion 7748.08791333 Eh
Electronic Energy -10167.20306039 Eh
One Electron Energy -18796.62200296 Eh
Two Electron Energy 8629.41894256 Eh
Potential Energy -4750.23351911 Eh
Kinetic Energy 2331.11837204 Eh
Virial Ratio 2.03774874
MP2 Energy -2423.09090768 Eh
Dispersion correction -0.103250511 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.45611 9.36696 1.91085
y -115.20589 113.98897 -1.21691
z 58.47732 -57.50048 0.97684
μ [Debye] 6.27080

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2419.11514706 Eh
CPCM Dielectric -0.01575162 Eh
Nuclear Repulsion 7748.08791333 Eh
MP2 Energy -2423.09090768 Eh
Dispersion correction -0.103250511 Eh

Report data Creative Commons License
This HTML file Creative Commons License