GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne05-ec2/3t-tbujohnphos-6cne05-ec2-orcasp 3t_tbujohnphos_6cne05_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5328
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H47BNO4PPd
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 2.164255
Pd1 O25 2.206866
Pd1 C75 1.984366
Pd1 P27 2.276408
O2 H3 0.975821
O2 B4 1.533343
B4 O10 1.439306
B4 O20 1.439513
B4 O25 1.528948
H5 C6 1.105767
C6 H7 1.109129
C6 H8 1.108630
C6 C12 1.528725
H9 C11 1.108453
O10 C12 1.434097
C11 C12 1.537954
C11 H15 1.107786
C11 H13 1.107641
C12 C18 1.585772
H14 C17 1.106954
H16 C17 1.108324
C17 C18 1.538659
C17 H22 1.108105
C18 C21 1.528024
C18 O20 1.434326
H19 C21 1.105845
C21 H23 1.108456
C21 H24 1.109022
O25 H26 0.981304
P27 C57 1.939958
P27 C67 1.861252
P27 C52 1.954051
H28 C29 1.100668
C29 C33 1.404897
C29 C32 1.404703
H30 C32 1.099177
H31 C33 1.098913
C32 C34 1.411195
C33 C35 1.401999
C34 C37 1.504365
C34 C36 1.413735
C35 H38 1.098765
C35 C36 1.403739
C36 H41 1.096391
C37 C40 1.414008
C37 C67 1.432557
H39 C40 1.100486
C40 C73 1.400128
H42 C44 1.110255
H43 C44 1.105636
C44 H45 1.101451
C44 C52 1.540243
H46 C48 1.106721
H47 C48 1.108760
C48 H49 1.110420
C48 C57 1.538139
H50 C53 1.105932
H51 C53 1.103484
C52 C55 1.540611
C52 C53 1.544017
C53 H59 1.110472
H54 C55 1.110156
C55 H61 1.106268
C55 H60 1.104937
H56 C58 1.108093
C57 C58 1.539778
C57 C62 1.534664
C58 H64 1.100834
C58 H66 1.110434
C62 H63 1.100970
C62 H69 1.110378
C62 H65 1.104729
C67 C70 1.414403
H68 C70 1.097275
C70 C71 1.400312
C71 C73 1.400138
C71 H72 1.100224
C73 H74 1.100427
C75 C76 1.394501
C75 C77 1.433570
C76 H87 1.101110
C76 C80 1.424677
C77 C78 1.387070
C77 H85 1.101806
C78 H86 1.101581
C78 C79 1.426202
C79 C84 1.419220
C79 C80 1.442324
C80 C81 1.427659
C81 C82 1.382476
C81 H89 1.101191
C82 C83 1.432953
C82 H90 1.099187
C83 C91 1.433152
C83 C84 1.398906
C84 H88 1.100136
C91 N92 1.174819

Solvation input

CPCM Dielectric -0.02124170Eh

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 -2281.94779687 Eh
Nuclear Repulsion 6606.09002274 Eh
Electronic Energy -8888.03781961 Eh
One Electron Energy -16327.63860648 Eh
Two Electron Energy 7439.60078686 Eh
Potential Energy -4476.38234166 Eh
Kinetic Energy 2194.43454479 Eh
Virial Ratio 2.03987964
MP2 Energy -2285.65870536 Eh
Dispersion correction -0.089716458 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.58359 -7.38584 1.19776
y 24.36676 -20.64407 3.72269
z -5.26149 3.75910 -1.50239
μ [Debye] 10.64836

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2281.94779687 Eh
CPCM Dielectric -0.0212417 Eh
Nuclear Repulsion 6606.09002274 Eh
MP2 Energy -2285.65870536 Eh
Dispersion correction -0.089716458 Eh

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