GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee04-ts-ec1-ec2/3e-pcy3-6omee04-ts-ec1-ec2-orcasp 3e_pcy3_6omee04_ts_ec1_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5702
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
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 O15 2.121923
Pd1 C79 2.148663
Pd1 O25 2.028664
Pd1 P27 2.247539
H2 C6 1.107608
H3 C5 1.108874
H4 C5 1.108265
C5 H9 1.105469
C5 C12 1.528613
C6 H8 1.107310
C6 C11 1.536747
C6 H7 1.108366
H10 C13 1.108246
C11 C12 1.587123
C11 C13 1.527923
C11 O21 1.440416
C12 O16 1.440084
C12 C20 1.536764
C13 H22 1.108967
C13 H14 1.105621
O15 B19 1.484946
O15 H17 0.977487
O16 B19 1.424337
H18 C20 1.107718
B19 C79 1.926927
B19 O21 1.420778
C20 H23 1.105712
C20 H24 1.108061
O25 H26 0.978800
P27 C44 1.860444
P27 C36 1.873520
P27 C62 1.878094
C28 C29 1.532519
C28 H42 1.110235
C28 C39 1.533333
C28 H43 1.113897
C29 H32 1.113024
C29 C30 1.532513
C29 H31 1.110289
C30 H34 1.114136
C30 H35 1.110266
C30 C33 1.535151
C33 H38 1.110902
C33 H37 1.108947
C33 C36 1.539628
C36 C39 1.540859
C36 H76 1.113140
C39 H40 1.110106
C39 H41 1.112823
C44 H78 1.112700
C44 C55 1.537159
C44 C45 1.541333
C45 C46 1.534673
C45 H48 1.109914
C45 H47 1.108354
C46 H51 1.110391
C46 C49 1.534598
C46 H50 1.112494
C49 H53 1.110425
C49 H54 1.114047
C49 C52 1.534249
C52 H57 1.110623
C52 C55 1.537161
C52 H56 1.113075
C55 H58 1.110210
C55 H59 1.112323
C60 H74 1.110212
C60 H75 1.109654
C60 C69 1.531946
C60 C61 1.534587
C61 H63 1.108917
C61 H64 1.111238
C61 C62 1.541137
C62 C65 1.541609
C62 H77 1.111498
C65 C66 1.536772
C65 H68 1.111700
C65 H67 1.108139
C66 H71 1.110447
C66 C69 1.532224
C66 H70 1.113153
C69 H73 1.113897
C69 H72 1.110294
C79 C81 1.443050
C79 C80 1.404198
C80 H91 1.103012
C80 C84 1.422413
C81 H89 1.098984
C81 C82 1.381606
C82 C83 1.433716
C82 H90 1.101797
C83 C88 1.414415
C83 C84 1.445401
C84 C85 1.422721
C85 C86 1.387769
C85 H93 1.101284
C86 H94 1.097826
C86 C87 1.426984
C87 C88 1.399467
C87 O95 1.359536
C88 H92 1.099924
O95 C96 1.415745
C96 H97 1.113071
C96 H99 1.105707
C96 H98 1.112903

Solvation input

CPCM Dielectric -0.01448309Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2231.72644353 Eh
Nuclear Repulsion 6544.55268437 Eh
Electronic Energy -8776.27912791 Eh
One Electron Energy -16142.26397040 Eh
Two Electron Energy 7365.98484249 Eh
Potential Energy -4376.28305588 Eh
Kinetic Energy 2144.55661235 Eh
Virial Ratio 2.04064702
MP2 Energy -2235.38855348 Eh
Dispersion correction -0.086554903 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -57.02272 55.56799 -1.45473
y -68.60698 66.47153 -2.13545
z -91.16519 90.08285 -1.08233
μ [Debye] 7.12058

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2231.72644353 Eh
CPCM Dielectric -0.01448309 Eh
Nuclear Repulsion 6544.55268437 Eh
MP2 Energy -2235.38855348 Eh
Dispersion correction -0.086554903 Eh

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