GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne06-ec2-h2o/3t-tbujohnphos-6cne06-ec2-h2o-orcasp 3t_tbujohnphos_6cne06_ec2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5326
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H49BNO5PPd
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 2.154703
Pd1 C78 1.979184
Pd1 O25 2.255957
Pd1 P30 2.289973
O2 B4 1.510387
O2 H3 1.004974
B4 O20 1.480073
B4 O25 1.529836
B4 O10 1.428675
H5 C6 1.105704
C6 H8 1.108048
C6 H7 1.109136
C6 C12 1.529040
H9 C11 1.108596
O10 C12 1.434862
C11 C12 1.538545
C11 H13 1.107094
C11 H15 1.107554
C12 C18 1.584060
H14 C17 1.106471
H16 C17 1.107889
C17 H22 1.108407
C17 C18 1.535818
C18 O20 1.444033
C18 C21 1.527651
H19 C21 1.109501
C21 H24 1.106186
C21 H23 1.108563
O25 H26 0.976587
O27 H28 1.000738
O27 H29 0.976916
P30 C60 1.925374
P30 C70 1.877272
P30 C55 1.933119
H31 C32 1.100510
C32 C35 1.402741
C32 C36 1.403483
H33 C35 1.100640
H34 C36 1.100378
C35 C37 1.411667
C36 C38 1.403110
C37 C39 1.410134
C37 C40 1.499406
C38 C39 1.403686
C38 H41 1.100543
C39 H44 1.097937
C40 C70 1.425347
C40 C43 1.417323
H42 C43 1.100520
C43 C76 1.398201
H45 C47 1.110062
H46 C47 1.107858
C47 C55 1.537990
C47 H48 1.106670
H49 C51 1.107787
H50 C51 1.110250
C51 C60 1.545187
C51 H52 1.105107
H53 C56 1.103283
H54 C56 1.110791
C55 C58 1.541325
C55 C56 1.535132
C56 H62 1.106828
H57 C58 1.106602
C58 H64 1.110892
C58 H63 1.104992
H59 C61 1.103672
C60 C61 1.536138
C60 C65 1.537618
C61 H69 1.110309
C61 H67 1.106587
C65 H68 1.101508
C65 H72 1.110485
C65 H66 1.103006
C70 C73 1.422396
H71 C73 1.104812
C73 C74 1.398215
C74 H75 1.100479
C74 C76 1.400641
C76 H77 1.100436
C78 C80 1.430234
C78 C79 1.396804
C79 H90 1.101631
C79 C83 1.424529
C80 H88 1.099096
C80 C81 1.388860
C81 H89 1.101872
C81 C82 1.425563
C82 C87 1.419577
C82 C83 1.443316
C83 C84 1.428275
C84 H92 1.100838
C84 C85 1.382049
C85 H93 1.099165
C85 C86 1.433302
C86 C94 1.433183
C86 C87 1.398207
C87 H91 1.100160
C94 N95 1.174832

Solvation input

CPCM Dielectric -0.02229117Eh

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 -2358.20358841 Eh
Nuclear Repulsion 6856.46378386 Eh
Electronic Energy -9214.66737227 Eh
One Electron Energy -16932.18215314 Eh
Two Electron Energy 7717.51478087 Eh
Potential Energy -4628.67751574 Eh
Kinetic Energy 2270.47392733 Eh
Virial Ratio 2.03863936
MP2 Energy -2362.03773901 Eh
Dispersion correction -0.090697307 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 48.31916 -45.81699 2.50217
y 16.64997 -12.17687 4.47310
z -68.27691 67.52822 -0.74870
μ [Debye] 13.16593

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2358.20358841 Eh
CPCM Dielectric -0.02229117 Eh
Nuclear Repulsion 6856.46378386 Eh
MP2 Energy -2362.03773901 Eh
Dispersion correction -0.090697307 Eh

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