GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne14-et1/3m-cyjohnphos-6cne14-et1-orcasp 3m_cyjohnphos_6cne14_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5464
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H51BNO4PPd
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 1.989675
Pd1 P27 2.295608
Pd1 C84 2.356088
Pd1 C83 2.327163
Pd1 O17 2.094655
O2 H3 0.978426
H4 C8 1.106783
H5 C7 1.109079
H6 C7 1.108436
C7 C14 1.528340
C7 H11 1.105911
C8 H10 1.108321
C8 H9 1.107602
C8 C13 1.539055
H12 C15 1.109115
C13 C15 1.528703
C13 O23 1.435581
C13 C14 1.583065
C14 C22 1.538039
C14 O18 1.434257
C15 H16 1.108748
C15 H24 1.105610
O17 H19 0.982274
O17 B21 1.570874
O18 B21 1.452408
H20 C22 1.108346
B21 C83 1.637944
B21 O23 1.445543
C22 H25 1.107786
C22 H26 1.107774
P27 C34 1.851897
P27 C75 1.881200
P27 C58 1.869911
H28 C29 1.100226
C29 C32 1.402754
C29 C31 1.399183
H30 C31 1.101049
C31 C34 1.414251
C32 H33 1.100386
C32 C35 1.398360
C34 C36 1.422474
C35 C36 1.415464
C35 H37 1.100415
C36 C38 1.488614
C38 C39 1.412549
C38 C45 1.414160
C39 H40 1.097515
C39 C41 1.404408
C41 H48 1.100095
C41 C46 1.402975
H42 C44 1.099969
H43 C45 1.101153
C44 C45 1.404502
C44 C46 1.405046
C46 H47 1.100588
H49 C52 1.110142
H50 C53 1.110581
H51 C53 1.110602
C52 H54 1.114001
C52 C53 1.534304
C52 C55 1.532593
C53 C58 1.541203
C55 C60 1.532383
C55 H57 1.110213
C55 H56 1.112385
C58 C61 1.539692
C58 H59 1.115904
C60 C61 1.535819
C60 H63 1.114274
C60 H64 1.110149
C61 H65 1.108698
C61 H62 1.110492
H66 C69 1.110225
H67 C70 1.107037
H68 C70 1.109748
C69 C72 1.531882
C69 C70 1.533817
C69 H71 1.114278
C70 C75 1.544417
C72 C77 1.532919
C72 H74 1.110273
C72 H73 1.111685
C75 H76 1.116187
C75 C78 1.541248
C77 C78 1.535680
C77 H80 1.114377
C77 H81 1.110770
C78 H82 1.107911
C78 H79 1.108981
C83 C85 1.441115
C83 C84 1.418517
C84 H95 1.102395
C84 C88 1.439548
C85 C86 1.378428
C85 H93 1.100899
C86 C87 1.437245
C86 H94 1.101646
C87 C92 1.418163
C87 C88 1.439889
C88 C89 1.421264
C89 C90 1.386238
C89 H97 1.100299
C90 C91 1.428464
C90 H98 1.099022
C91 C99 1.433804
C91 C92 1.401101
C92 H96 1.099989
C99 N100 1.174482

Solvation input

CPCM Dielectric -0.01982210Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2436.28897738 Eh
Nuclear Repulsion 7676.80481934 Eh
Electronic Energy -10113.09379672 Eh
One Electron Energy -18674.68528384 Eh
Two Electron Energy 8561.59148711 Eh
Potential Energy -4784.43909463 Eh
Kinetic Energy 2348.15011724 Eh
Virial Ratio 2.03753545
MP2 Energy -2440.28797866 Eh
Dispersion correction -0.097204008 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.19406 9.99090 0.79684
y 61.21869 -57.77094 3.44776
z 35.53360 -36.26614 -0.73255
μ [Debye] 9.18522

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2436.28897738 Eh
CPCM Dielectric -0.0198221 Eh
Nuclear Repulsion 7676.80481934 Eh
MP2 Energy -2440.28797866 Eh
Dispersion correction -0.097204008 Eh

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