GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee08-ec3-bpinoh/3t-tbujohnphos-6omee08-ec3-bpinoh-orcasp 3t_tbujohnphos_6omee08_ec3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5248
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H52BO6PPd
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 C35 1.981279
Pd1 O27 2.184537
Pd1 P46 2.301797
Pd1 O25 2.229943
O2 H3 0.972802
O2 B4 1.486678
B4 O10 1.444788
B4 O20 1.496134
B4 O25 1.514815
H5 C6 1.107781
C6 H7 1.104693
C6 C12 1.537319
C6 H8 1.108600
H9 C11 1.108280
O10 C12 1.428032
C11 C12 1.530174
C11 H13 1.109240
C11 H15 1.105939
C12 C18 1.583833
H14 C17 1.108914
H16 C17 1.105457
C17 H22 1.108934
C17 C18 1.528997
C18 C21 1.538859
C18 O20 1.432622
H19 C21 1.108475
C21 H23 1.108090
C21 H24 1.107501
O25 H26 0.979496
O27 H29 1.012900
O27 H28 1.005355
H30 C32 1.100538
H31 C33 1.101747
C32 C33 1.387318
C32 C35 1.431098
C33 C36 1.427722
H34 C37 1.100117
C35 C38 1.388086
C36 C39 1.443268
C36 C37 1.418518
C37 C40 1.395223
C38 C39 1.428868
C38 H41 1.100578
C39 C42 1.422367
C40 O94 1.365770
C40 C43 1.426357
C42 C43 1.388836
C42 H44 1.101697
C43 H45 1.098260
P46 C73 1.867916
P46 C60 1.935869
P46 C47 1.946285
C47 C56 1.539527
C47 C48 1.543457
C47 C52 1.538084
C48 H51 1.107823
C48 H49 1.109644
C48 H50 1.111094
C52 H55 1.106059
C52 H53 1.106533
C52 H54 1.110729
C56 H57 1.107172
C56 H58 1.106043
C56 H59 1.110275
C60 C69 1.539725
C60 C61 1.538334
C60 C65 1.538608
C61 H62 1.103550
C61 H63 1.108855
C61 H64 1.110430
C65 H68 1.107043
C65 H66 1.103674
C65 H67 1.110431
C69 H71 1.105875
C69 H70 1.103716
C69 H72 1.110678
C73 C74 1.416144
C73 C82 1.427805
C74 H75 1.095529
C74 C76 1.398491
C76 C78 1.400935
C76 H77 1.100239
C78 H81 1.100430
C78 C79 1.396416
C79 H80 1.099976
C79 C82 1.418592
C82 C83 1.490159
C83 C84 1.416421
C83 C92 1.412514
C84 H91 1.101382
C84 C85 1.401947
C85 H86 1.099348
C85 C87 1.402765
C87 H88 1.100010
C87 C89 1.401069
C89 C92 1.405590
C89 H90 1.100116
C92 H93 1.096211
O94 C95 1.412357
C95 H97 1.114004
C95 H96 1.113884
C95 H98 1.106208

Solvation input

CPCM Dielectric -0.01960631Eh

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 -2380.42645373 Eh
Nuclear Repulsion 7103.32384504 Eh
Electronic Energy -9483.75029877 Eh
One Electron Energy -17461.74258355 Eh
Two Electron Energy 7977.99228478 Eh
Potential Energy -4673.20887597 Eh
Kinetic Energy 2292.78242224 Eh
Virial Ratio 2.03822606
MP2 Energy -2384.30135003 Eh
Dispersion correction -0.093973016 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.28966 -5.43995 0.84971
y 17.35394 -15.15578 2.19816
z -34.99481 35.11305 0.11824
μ [Debye] 5.99772

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.42645373 Eh
CPCM Dielectric -0.01960631 Eh
Nuclear Repulsion 7103.32384504 Eh
MP2 Energy -2384.30135003 Eh
Dispersion correction -0.093973016 Eh

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