GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-03-c1 3o-tbubrettphos-03-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/839
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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 2.105383
Pd1 O2 2.013624
Pd1 C9 2.385719
Pd1 P28 2.313815
O2 H3 0.978549
O4 B7 1.563563
O4 H6 0.980452
O5 B7 1.451742
O5 H27 0.973509
B7 O8 1.440353
B7 C9 1.651456
O8 H26 0.971504
C9 C10 1.418413
C9 C11 1.440466
C10 H21 1.104203
C10 C14 1.443035
C11 H19 1.101013
C11 C12 1.377813
C12 C13 1.434895
C12 H20 1.102418
C13 C14 1.438377
C13 C18 1.421345
C14 C15 1.420631
C15 C16 1.391881
C15 H24 1.100840
C16 H25 1.100607
C16 C17 1.416926
C17 H22 1.100528
C17 C18 1.391166
C18 H23 1.101443
P28 C55 1.905852
P28 C42 1.942737
P28 C29 1.933645
C29 C34 1.544770
C29 C38 1.532594
C29 C30 1.535413
C30 H33 1.110562
C30 H31 1.099618
C30 H32 1.105728
C34 H35 1.108119
C34 H36 1.110471
C34 H37 1.101977
C38 H40 1.103028
C38 H39 1.110826
C38 H41 1.106230
C42 C47 1.538953
C42 C51 1.533873
C42 C43 1.536685
C43 H44 1.109805
C43 H46 1.102596
C43 H45 1.104953
C47 H50 1.105467
C47 H49 1.110671
C47 H48 1.103905
C51 H53 1.111054
C51 H52 1.106191
C51 H54 1.102827
C55 C72 1.429734
C55 C56 1.441183
C56 O67 1.361345
C56 C57 1.401253
C57 H58 1.096776
C57 C59 1.396210
C59 C61 1.398666
C59 H60 1.097301
C61 C72 1.432706
C61 O62 1.368139
O62 C63 1.413090
C63 H66 1.113561
C63 H65 1.105818
C63 H64 1.113460
O67 C68 1.421946
C68 H70 1.111834
C68 H69 1.108235
C68 H71 1.112889
C72 C73 1.508030
C73 C74 1.422963
C73 C100 1.431043
C74 C75 1.528547
C74 C85 1.408566
C75 C81 1.539658
C75 H80 1.107657
C75 C76 1.541416
C76 H79 1.109786
C76 H78 1.109870
C76 H77 1.103852
C81 H83 1.109367
C81 H82 1.109023
C81 H84 1.106029
C85 H86 1.101924
C85 C87 1.400376
C87 C90 1.521212
C87 C88 1.405156
C88 H89 1.099473
C88 C100 1.404948
C90 C96 1.539013
C90 C92 1.537165
C90 H91 1.112289
C92 H93 1.109374
C92 H95 1.109730
C92 H94 1.108338
C96 H98 1.108554
C96 H97 1.109650
C96 H99 1.109922
C100 C101 1.530674
C101 C107 1.535672
C101 H102 1.108633
C101 C103 1.541285
C103 H106 1.104571
C103 H105 1.110221
C103 H104 1.109375
C107 H110 1.107852
C107 H108 1.110378
C107 H109 1.106921

Solvation input

CPCM Dielectric -0.01962011Eh

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 -2537.03275033 Eh
Nuclear Repulsion 8302.54062949 Eh
Electronic Energy -10839.57337982 Eh
One Electron Energy -20066.32877062 Eh
Two Electron Energy 9226.75539080 Eh
Potential Energy -4985.71737835 Eh
Kinetic Energy 2448.68462803 Eh
Virial Ratio 2.03607983
MP2 Energy -2541.2429305 Eh
Dispersion correction -0.105799849 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 192.67566 -190.91651 1.75916
y -115.13003 111.86195 -3.26808
z 10.12687 -10.50172 -0.37485
μ [Debye] 9.48179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.03275033 Eh
CPCM Dielectric -0.01962011 Eh
Nuclear Repulsion 8302.54062949 Eh
MP2 Energy -2541.2429305 Eh
Dispersion correction -0.105799849 Eh

Report data Creative Commons License
This HTML file Creative Commons License