GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-16-t2-h2o/3x-tbubrettphos-16-t2-h2o-orcasp 3x-tbubrettphos-16-t2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3494
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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 O7 2.010116
Pd1 P31 2.500770
Pd1 C12 2.008600
Pd1 O2 2.200112
O2 B4 1.405306
O2 H3 0.979259
B4 O5 1.355553
B4 O6 1.373003
O5 H29 0.989523
O6 H30 0.972974
O7 H8 0.978829
O9 H10 0.973329
O9 H11 1.016783
C12 C14 1.433898
C12 C13 1.398291
C13 C17 1.431322
C13 H24 1.104499
C14 C15 1.386589
C14 H22 1.101434
C15 H23 1.102427
C15 C16 1.427035
C16 C17 1.442128
C16 C21 1.425041
C17 C18 1.426058
C18 C19 1.387790
C18 H27 1.101410
C19 H28 1.100928
C19 C20 1.421252
C20 H25 1.100771
C20 C21 1.387969
C21 H26 1.101723
P31 C32 1.934886
P31 C45 1.960748
P31 C58 1.896511
C32 C37 1.547352
C32 C33 1.536618
C32 C41 1.531963
C33 H35 1.110684
C33 H34 1.111505
C33 H36 1.104163
C37 H40 1.110696
C37 H39 1.109886
C37 H38 1.106853
C41 H44 1.102325
C41 H42 1.111505
C41 H43 1.101145
C45 C46 1.539356
C45 C54 1.537807
C45 C50 1.537422
C46 H49 1.102155
C46 H47 1.107656
C46 H48 1.110593
C50 H51 1.105167
C50 H52 1.111047
C50 H53 1.104384
C54 H56 1.111929
C54 H55 1.106358
C54 H57 1.106284
C58 C59 1.444013
C58 C75 1.423290
C59 C60 1.398659
C59 O70 1.358105
C60 H61 1.097074
C60 C62 1.398456
C62 H63 1.097349
C62 C64 1.397617
C64 O65 1.371407
C64 C75 1.431560
O65 C66 1.413446
C66 H68 1.105731
C66 H67 1.113553
C66 H69 1.113418
O70 C71 1.425870
C71 H72 1.112717
C71 H74 1.111072
C71 H73 1.108703
C75 C76 1.502408
C76 C77 1.422423
C76 C103 1.424941
C77 C78 1.526343
C77 C88 1.405151
C78 C79 1.540759
C78 H83 1.110383
C78 C84 1.535684
C79 H80 1.110201
C79 H81 1.109565
C79 H82 1.104584
C84 H86 1.109554
C84 H85 1.108609
C84 H87 1.107111
C88 C90 1.405863
C88 H89 1.099886
C90 C91 1.402671
C90 C93 1.521527
C91 C103 1.407470
C91 H92 1.102059
C93 C95 1.539318
C93 C99 1.536773
C93 H94 1.112149
C95 H96 1.108492
C95 H97 1.110013
C95 H98 1.109593
C99 H100 1.109779
C99 H101 1.109282
C99 H102 1.108307
C103 C104 1.530590
C104 C110 1.537973
C104 H105 1.110422
C104 C106 1.542304
C106 H107 1.109101
C106 H109 1.104341
C106 H108 1.109963
C110 H112 1.109369
C110 H111 1.108537
C110 H113 1.105725

Solvation input

CPCM Dielectric -0.01888548Eh

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 -2613.32733138 Eh
Nuclear Repulsion 8533.77979474 Eh
Electronic Energy -11147.10712612 Eh
One Electron Energy -20633.45179380 Eh
Two Electron Energy 9486.34466768 Eh
Potential Energy -5138.10699627 Eh
Kinetic Energy 2524.77966489 Eh
Virial Ratio 2.03507144
MP2 Energy -2617.64867568 Eh
Dispersion correction -0.105533265 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -194.29536 191.27523 -3.02013
y 20.87606 -20.38672 0.48934
z 31.18093 -29.61913 1.56180
μ [Debye] 8.73130

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.32733138 Eh
CPCM Dielectric -0.01888548 Eh
Nuclear Repulsion 8533.77979474 Eh
MP2 Energy -2617.64867568 Eh
Dispersion correction -0.105533265 Eh

Report data Creative Commons License
This HTML file Creative Commons License