GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee02-ts-ecrxt-ec1/3e-pcy3-6omee02-ts-ecrxt-ec1-orcasp 3e_pcy3_6omee02_ts_ecrxt_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5706
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 O25 2.011497
Pd1 O15 2.139120
Pd1 P27 2.227893
H2 C6 1.108501
H3 C5 1.109331
H4 C5 1.107975
C5 C12 1.530344
C5 H9 1.105809
C6 H8 1.108325
C6 H7 1.108162
C6 C11 1.539242
H10 C13 1.108910
C11 O21 1.433890
C11 C12 1.587393
C11 C13 1.529036
C12 O16 1.428736
C12 C20 1.538731
C13 H14 1.108980
C13 H22 1.105716
O15 H17 0.975770
O15 B19 1.551176
O16 B19 1.448027
H18 C20 1.108554
B19 C79 1.635151
B19 O21 1.493164
C20 H24 1.106876
C20 H23 1.107449
O25 H26 0.979548
P27 C36 1.865724
P27 C62 1.864873
P27 C44 1.854492
C28 C39 1.534443
C28 H42 1.110215
C28 H43 1.113203
C28 C29 1.533536
C29 C30 1.533948
C29 H31 1.110217
C29 H32 1.113623
C30 C33 1.537127
C30 H35 1.110380
C30 H34 1.113516
C33 C36 1.539849
C33 H37 1.109101
C33 H38 1.111183
C36 H76 1.114897
C36 C39 1.539787
C39 H40 1.108745
C39 H41 1.111748
C44 C55 1.540765
C44 H78 1.114108
C44 C45 1.537661
C45 H48 1.112029
C45 C46 1.536890
C45 H47 1.109969
C46 H50 1.113048
C46 H51 1.110390
C46 C49 1.534419
C49 H53 1.110203
C49 H54 1.113813
C49 C52 1.534625
C52 C55 1.534394
C52 H56 1.112616
C52 H57 1.110157
C55 H59 1.111152
C55 H58 1.109440
C60 H75 1.114149
C60 C61 1.532791
C60 C69 1.531370
C60 H74 1.109116
C61 C62 1.540475
C61 H63 1.108581
C61 H64 1.111269
C62 H77 1.114794
C62 C65 1.540495
C65 C66 1.534741
C65 H67 1.109576
C65 H68 1.110422
C66 H71 1.110248
C66 H70 1.114081
C66 C69 1.532822
C69 H72 1.110189
C69 H73 1.113174
C79 C81 1.433602
C79 C80 1.404604
C80 C84 1.421106
C80 H91 1.102049
C81 C82 1.386834
C81 H89 1.100967
C82 H90 1.102626
C82 C83 1.426642
C83 C88 1.425470
C83 C84 1.442680
C84 C85 1.429418
C85 C86 1.380648
C85 H93 1.101242
C86 H94 1.099556
C86 C87 1.429514
C87 O95 1.361367
C87 C88 1.394429
C88 H92 1.098635
O95 C96 1.414096
C96 H98 1.113683
C96 H99 1.105744
C96 H97 1.113350

Solvation input

CPCM Dielectric -0.01592833Eh

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 -2231.72319399 Eh
Nuclear Repulsion 6617.77518906 Eh
Electronic Energy -8849.49838305 Eh
One Electron Energy -16287.93177133 Eh
Two Electron Energy 7438.43338828 Eh
Potential Energy -4376.38682906 Eh
Kinetic Energy 2144.66363507 Eh
Virial Ratio 2.04059357
MP2 Energy -2235.37974722 Eh
Dispersion correction -0.087692606 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -81.77280 78.63761 -3.13519
y -39.41258 39.73285 0.32027
z 72.20127 -71.20957 0.99170
μ [Debye] 8.39773

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2231.72319399 Eh
CPCM Dielectric -0.01592833 Eh
Nuclear Repulsion 6617.77518906 Eh
MP2 Energy -2235.37974722 Eh
Dispersion correction -0.087692606 Eh

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