GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee15-ts-et1-et2/3t-tbujohnphos-6omee15-ts-et1-et2-orcasp 3t_tbujohnphos_6omee15_ts_et1_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5240
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H50BO5PPd
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 P27 2.360240
Pd1 O17 2.105446
Pd1 O2 1.989754
Pd1 C75 2.126103
O2 H3 0.978032
H4 C8 1.108226
H5 C7 1.108807
H6 C7 1.108153
C7 H11 1.105468
C7 C14 1.528547
C8 H9 1.107535
C8 H10 1.107832
C8 C13 1.536289
H12 C15 1.108250
C13 C15 1.526920
C13 O23 1.442723
C13 C14 1.588200
C14 O18 1.443111
C14 C22 1.535744
C15 H24 1.108841
C15 H16 1.105466
O17 B21 1.468386
O17 H19 0.984434
O18 B21 1.414092
H20 C22 1.107992
B21 O23 1.414440
C22 H25 1.107591
C22 H26 1.105479
P27 C28 1.920856
P27 C30 1.939531
P27 C29 1.865537
C28 C36 1.536591
C28 C35 1.540935
C28 C34 1.541334
C29 C55 1.427320
C29 C59 1.415609
C30 C33 1.540766
C30 C32 1.545898
C30 C31 1.537882
C31 H42 1.111054
C31 H40 1.106267
C31 H41 1.106295
C32 H45 1.106121
C32 H44 1.111435
C32 H43 1.107867
C33 H37 1.107071
C33 H39 1.110988
C33 H38 1.107179
C34 H52 1.108330
C34 H54 1.109857
C34 H53 1.111015
C35 H47 1.109241
C35 H48 1.107431
C35 H46 1.111208
C36 H51 1.106916
C36 H50 1.105569
C36 H49 1.111202
C55 C56 1.417643
C55 C60 1.490441
C56 C57 1.397142
C56 H61 1.100252
C57 C58 1.400984
C57 H63 1.100491
C58 H64 1.100395
C58 C59 1.399162
C59 H62 1.095532
C60 C69 1.412093
C60 C65 1.416401
C65 C66 1.405089
C65 H72 1.101118
C66 H73 1.100153
C66 C67 1.404343
C67 C68 1.402792
C67 H70 1.100486
C68 H71 1.099984
C68 C69 1.403809
C69 H74 1.095873
C75 C77 1.442309
C75 C76 1.399096
C76 H87 1.100033
C76 C80 1.422671
C77 C78 1.382901
C77 H85 1.100525
C78 H86 1.101759
C78 C79 1.433168
C79 C84 1.414876
C79 C80 1.445039
C80 C81 1.422771
C81 C82 1.387780
C81 H89 1.101616
C82 C83 1.427020
C82 H90 1.098030
C83 O91 1.361648
C83 C84 1.398122
C84 H88 1.099996
O91 C92 1.414429
C92 H95 1.113323
C92 H94 1.113313
C92 H93 1.105909

Solvation input

CPCM Dielectric -0.01774541Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2304.11261237 Eh
Nuclear Repulsion 6782.42969256 Eh
Electronic Energy -9086.54230492 Eh
One Electron Energy -16715.64618584 Eh
Two Electron Energy 7629.10388092 Eh
Potential Energy -4520.69999378 Eh
Kinetic Energy 2216.58738142 Eh
Virial Ratio 2.03948648
MP2 Energy -2307.8624395 Eh
Dispersion correction -0.090567292 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -35.52826 36.59659 1.06832
y 15.39252 -14.17365 1.21886
z 36.05760 -35.23658 0.82103
μ [Debye] 4.61813

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2304.11261237 Eh
CPCM Dielectric -0.01774541 Eh
Nuclear Repulsion 6782.42969256 Eh
MP2 Energy -2307.8624395 Eh
Dispersion correction -0.090567292 Eh

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