GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne06-ec2-h2o/3m-cyjohnphos-6cne06-ec2-h2o-orcasp 3m_cyjohnphos_6cne06_ec2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5474
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H53BNO5PPd
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 O2 2.179390
Pd1 O25 2.185926
Pd1 C86 1.983026
Pd1 P30 2.231825
O2 B4 1.523635
O2 H3 0.974570
B4 O20 1.460281
B4 O10 1.438198
B4 O25 1.515849
H5 C6 1.109018
C6 C12 1.528579
C6 H7 1.108379
C6 H8 1.105730
H9 C11 1.107598
O10 C12 1.434183
C11 C12 1.537802
C11 H15 1.107676
C11 H13 1.108412
C12 C18 1.582608
H14 C17 1.108211
H16 C17 1.106755
C17 H22 1.107823
C17 C18 1.538002
C18 C21 1.527078
C18 O20 1.443780
H19 C21 1.105768
C21 H23 1.108815
C21 H24 1.108680
O25 H26 0.979350
O27 H28 0.998111
O27 H29 0.973023
P30 C37 1.851894
P30 C78 1.862971
P30 C61 1.867126
H31 C32 1.100227
C32 C35 1.400858
C32 C34 1.401664
H33 C34 1.097288
C34 C37 1.411732
C35 H36 1.100383
C35 C38 1.401829
C37 C39 1.426001
C38 H40 1.100556
C38 C39 1.410087
C39 C41 1.497373
C41 C48 1.413796
C41 C42 1.409284
C42 H43 1.100235
C42 C44 1.405323
C44 H51 1.100610
C44 C49 1.405578
H45 C47 1.098949
H46 C48 1.099913
C47 C48 1.403442
C47 C49 1.404988
C49 H50 1.099642
H52 C55 1.109695
H53 C56 1.107868
H54 C56 1.112430
C55 C58 1.534182
C55 H57 1.113224
C55 C56 1.534228
C56 C61 1.539154
C58 H60 1.110351
C58 H59 1.113698
C58 C63 1.535078
C61 H62 1.110969
C61 C64 1.538035
C63 H67 1.110400
C63 H66 1.113687
C63 C64 1.537373
C64 H65 1.110357
C64 H68 1.109683
H69 C72 1.110193
H70 C73 1.108565
H71 C73 1.110779
C72 C73 1.536632
C72 C75 1.533893
C72 H74 1.113638
C73 C78 1.541022
C75 H77 1.110088
C75 H76 1.113267
C75 C80 1.534208
C78 C81 1.542296
C78 H79 1.114936
C80 H84 1.110118
C80 C81 1.533498
C80 H83 1.113638
C81 H82 1.108654
C81 H85 1.105769
C86 C87 1.394675
C86 C88 1.433959
C87 H98 1.100079
C87 C91 1.424415
C88 H96 1.101598
C88 C89 1.387069
C89 C90 1.426980
C89 H97 1.101712
C90 C95 1.419224
C90 C91 1.442661
C91 C92 1.427781
C92 H100 1.101332
C92 C93 1.382561
C93 H101 1.099235
C93 C94 1.433022
C94 C102 1.433113
C94 C95 1.399195
C95 H99 1.100220
C102 N103 1.174925

Solvation input

CPCM Dielectric -0.02066651Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2512.60533321 Eh
Nuclear Repulsion 7859.44519540 Eh
Electronic Energy -10372.05052861 Eh
One Electron Energy -19144.18166968 Eh
Two Electron Energy 8772.13114107 Eh
Potential Energy -4936.85978507 Eh
Kinetic Energy 2424.25445186 Eh
Virial Ratio 2.03644456
MP2 Energy -2516.72314312 Eh
Dispersion correction -0.098442801 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.40155 -13.95499 1.44656
y 61.86456 -58.88901 2.97556
z 40.09090 -39.83674 0.25415
μ [Debye] 8.43443

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2512.60533321 Eh
CPCM Dielectric -0.02066651 Eh
Nuclear Repulsion 7859.4451954 Eh
MP2 Energy -2516.72314312 Eh
Dispersion correction -0.098442801 Eh

Report data Creative Commons License
This HTML file Creative Commons License