GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne19-et3-bpinoh/3m-cyjohnphos-6cne19-et3-bpinoh-orcasp 3m_cyjohnphos_6cne19_et3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5454
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H53BNO5PPd
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 2.015144
Pd1 C30 2.007285
Pd1 O4 2.197860
Pd1 P46 2.412353
O2 H3 0.978224
O4 H6 0.981488
O4 H5 0.990754
O7 B9 1.348446
O7 H8 1.032385
B9 O15 1.401173
B9 O25 1.389955
H10 C11 1.107958
C11 H12 1.107847
C11 C17 1.534748
C11 H13 1.107822
H14 C16 1.106077
O15 C17 1.445673
C16 H20 1.108601
C16 C17 1.527509
C16 H18 1.107675
C17 C23 1.586649
H19 C22 1.105322
H21 C22 1.108732
C22 C23 1.526819
C22 H27 1.107853
C23 O25 1.444289
C23 C26 1.534173
H24 C26 1.107697
C26 H28 1.107332
C26 H29 1.107300
C30 C31 1.394920
C30 C32 1.433268
C31 H42 1.102386
C31 C35 1.426447
C32 C33 1.387922
C32 H40 1.102285
C33 H41 1.102149
C33 C34 1.426647
C34 C39 1.419831
C34 C35 1.443940
C35 C36 1.427617
C36 C37 1.382549
C36 H44 1.101193
C37 H45 1.099189
C37 C38 1.432809
C38 C39 1.398453
C38 C102 1.433296
C39 H43 1.100197
P46 C81 1.859221
P46 C64 1.868684
P46 C47 1.874486
C47 C48 1.540261
C47 H60 1.113207
C47 C61 1.539528
C48 C49 1.534794
C48 H59 1.109007
C48 H58 1.113108
C49 H51 1.113652
C49 C52 1.532356
C49 H50 1.109769
C52 C55 1.533229
C52 H53 1.110264
C52 H54 1.113813
C55 H57 1.113657
C55 H56 1.110438
C55 C61 1.534753
C61 H62 1.110504
C61 H63 1.110071
C64 H65 1.112578
C64 C78 1.536174
C64 C66 1.539411
C66 C69 1.535889
C66 H68 1.114515
C66 H67 1.107718
C69 H71 1.110381
C69 H70 1.112090
C69 C72 1.533201
C72 H76 1.114066
C72 C73 1.533619
C72 H77 1.110285
C73 H74 1.112262
C73 C78 1.537837
C73 H75 1.110558
C78 H79 1.110143
C78 H80 1.112134
C81 C82 1.414161
C81 C90 1.424493
C82 C84 1.400230
C82 H83 1.098595
C84 C86 1.402295
C84 H85 1.100420
C86 C87 1.398764
C86 H89 1.100440
C87 H88 1.100637
C87 C90 1.414868
C90 C91 1.489452
C91 C92 1.412038
C91 C100 1.416699
C92 H99 1.097732
C92 C93 1.403302
C93 C95 1.402980
C93 H94 1.099965
C95 C97 1.404533
C95 H96 1.100032
C97 C100 1.407765
C97 H98 1.100841
C100 H101 1.101672
C102 N103 1.174814

Solvation input

CPCM Dielectric -0.02295466Eh

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 -2512.57539587 Eh
Nuclear Repulsion 7698.49766984 Eh
Electronic Energy -10211.07306571 Eh
One Electron Energy -18822.47654517 Eh
Two Electron Energy 8611.40347946 Eh
Potential Energy -4936.80459572 Eh
Kinetic Energy 2424.22919984 Eh
Virial Ratio 2.03644300
MP2 Energy -2516.68480023 Eh
Dispersion correction -0.095009774 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.73537 7.00705 4.27169
y 91.46564 -91.38632 0.07932
z 18.40699 -20.60238 -2.19539
μ [Debye] 12.20945

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2512.57539587 Eh
CPCM Dielectric -0.02295466 Eh
Nuclear Repulsion 7698.49766984 Eh
MP2 Energy -2516.68480023 Eh
Dispersion correction -0.095009774 Eh

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