GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne19-et3-bpinoh/3t-tbujohnphos-6cne19-et3-bpinoh-orcasp 3t_tbujohnphos_6cne19_et3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5306
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 1.991592
Pd1 P46 2.489349
Pd1 C30 2.028460
Pd1 O4 2.159365
O2 H3 0.976824
O4 H5 0.980192
O4 H6 1.012093
O7 H8 0.999222
O7 B9 1.351033
B9 O25 1.375928
B9 O15 1.410992
H10 C11 1.105067
C11 C17 1.524224
C11 H12 1.108089
C11 H13 1.109008
H14 C16 1.107685
O15 C17 1.461778
C16 C17 1.531880
C16 H18 1.108167
C16 H20 1.107107
C17 C23 1.580240
H19 C22 1.107233
H21 C22 1.106946
C22 C23 1.533077
C22 H27 1.107265
C23 O25 1.454235
C23 C26 1.524565
H24 C26 1.107261
C26 H28 1.108431
C26 H29 1.105444
C30 C32 1.433838
C30 C31 1.394720
C31 C35 1.423335
C31 H42 1.102111
C32 H40 1.100888
C32 C33 1.387519
C33 C34 1.425427
C33 H41 1.101644
C34 C35 1.443285
C34 C39 1.419674
C35 C36 1.428496
C36 C37 1.382627
C36 H44 1.101623
C37 H45 1.099206
C37 C38 1.433462
C38 C94 1.432872
C38 C39 1.398953
C39 H43 1.100185
P46 C47 1.933381
P46 C60 1.934645
P46 C73 1.860985
C47 C48 1.537078
C47 C52 1.538173
C47 C56 1.540556
C48 H51 1.107458
C48 H49 1.111254
C48 H50 1.102623
C52 H55 1.106203
C52 H54 1.111080
C52 H53 1.107669
C56 H57 1.103377
C56 H59 1.111348
C56 H58 1.107847
C60 C61 1.545031
C60 C65 1.538423
C60 C69 1.542959
C61 H62 1.106552
C61 H64 1.107080
C61 H63 1.111036
C65 H66 1.106017
C65 H68 1.106919
C65 H67 1.110939
C69 H71 1.106450
C69 H70 1.107758
C69 H72 1.111263
C73 C74 1.414019
C73 C82 1.423780
C74 C76 1.400444
C74 H75 1.096491
C76 H77 1.100412
C76 C78 1.401258
C78 C79 1.399111
C78 H81 1.100480
C79 H80 1.100608
C79 C82 1.414107
C82 C83 1.493818
C83 C92 1.410722
C83 C84 1.413933
C84 C86 1.404771
C84 H85 1.099758
C86 C88 1.404363
C86 H87 1.099775
C88 H89 1.100948
C88 C90 1.407036
C90 C92 1.404554
C90 H91 1.100970
C92 H93 1.100098
C94 N95 1.174956

Solvation input

CPCM Dielectric -0.02187096Eh

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 -2358.17893453 Eh
Nuclear Repulsion 6941.46696946 Eh
Electronic Energy -9299.64590399 Eh
One Electron Energy -17102.41807515 Eh
Two Electron Energy 7802.77217116 Eh
Potential Energy -4628.66524750 Eh
Kinetic Energy 2270.48631297 Eh
Virial Ratio 2.03862284
MP2 Energy -2362.01216628 Eh
Dispersion correction -0.092043592 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.71318 30.64722 2.93404
y -52.37462 51.64752 -0.72709
z 58.17616 -54.83366 3.34250
μ [Debye] 11.45491

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2358.17893453 Eh
CPCM Dielectric -0.02187096 Eh
Nuclear Repulsion 6941.46696946 Eh
MP2 Energy -2362.01216628 Eh
Dispersion correction -0.092043592 Eh

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