GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne18-ts-et2-et3/3t-tbujohnphos-6cne18-ts-et2-et3-orcasp 3t_tbujohnphos_6cne18_ts_et2_et3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5308
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 C30 1.997479
Pd1 P46 2.475311
Pd1 O2 2.021502
O2 H3 0.978364
O4 H6 0.987291
O4 H5 0.980879
O7 B9 1.367948
O7 H8 0.993485
B9 O25 1.370518
B9 O15 1.396819
H10 C11 1.108397
C11 C17 1.523243
C11 H13 1.108162
C11 H12 1.104273
H14 C16 1.107812
O15 C17 1.461935
C16 C17 1.532269
C16 H20 1.107194
C16 H18 1.107632
C17 C23 1.585835
H19 C22 1.107199
H21 C22 1.107071
C22 C23 1.530278
C22 H27 1.105392
C23 O25 1.457329
C23 C26 1.525086
H24 C26 1.107383
C26 H28 1.108365
C26 H29 1.105337
C30 C32 1.432442
C30 C31 1.393879
C31 H42 1.100152
C31 C35 1.424539
C32 C33 1.387781
C32 H40 1.100952
C33 C34 1.426274
C33 H41 1.101612
C34 C35 1.443575
C34 C39 1.419601
C35 C36 1.428250
C36 H44 1.101325
C36 C37 1.382410
C37 H45 1.099161
C37 C38 1.433250
C38 C94 1.433089
C38 C39 1.398847
C39 H43 1.100155
P46 C73 1.862749
P46 C60 1.938330
P46 C47 1.933306
C47 C48 1.537540
C47 C56 1.539316
C47 C52 1.538873
C48 H51 1.106748
C48 H49 1.111305
C48 H50 1.104263
C52 H53 1.106613
C52 H55 1.105820
C52 H54 1.111065
C56 H59 1.111154
C56 H57 1.105739
C56 H58 1.106612
C60 C61 1.546077
C60 C65 1.539110
C60 C69 1.541749
C61 H62 1.109089
C61 H64 1.106299
C61 H63 1.110900
C65 H66 1.106433
C65 H68 1.106220
C65 H67 1.110999
C69 H70 1.109405
C69 H71 1.106308
C69 H72 1.111384
C73 C82 1.425845
C73 C74 1.414033
C74 C76 1.399639
C74 H75 1.095626
C76 H77 1.100394
C76 C78 1.400668
C78 C79 1.398400
C78 H81 1.100467
C79 C82 1.415563
C79 H80 1.100551
C82 C83 1.495371
C83 C92 1.412813
C83 C84 1.411905
C84 H85 1.102653
C84 C86 1.406581
C86 C88 1.405658
C86 H87 1.100202
C88 C90 1.406799
C88 H89 1.101086
C90 H91 1.100347
C90 C92 1.402744
C92 H93 1.100747
C94 N95 1.174864

Solvation input

CPCM Dielectric -0.02112183Eh

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 -2358.15831535 Eh
Nuclear Repulsion 6859.18722903 Eh
Electronic Energy -9217.34554438 Eh
One Electron Energy -16938.49382955 Eh
Two Electron Energy 7721.14828517 Eh
Potential Energy -4628.77700257 Eh
Kinetic Energy 2270.61868722 Eh
Virial Ratio 2.03855321
MP2 Energy -2361.98574826 Eh
Dispersion correction -0.090633089 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.59943 38.61207 2.01264
y -30.71989 28.80335 -1.91655
z 47.30877 -44.73865 2.57012
μ [Debye] 9.62176

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2358.15831535 Eh
CPCM Dielectric -0.02112183 Eh
Nuclear Repulsion 6859.18722903 Eh
MP2 Energy -2361.98574826 Eh
Dispersion correction -0.090633089 Eh

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