GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-21-t4 3o-tbubrettphos-21-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/821
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H59O4PPd
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 2.006314
Pd1 O4 2.034154
Pd1 P24 2.293155
O2 H3 0.977605
O4 H6 0.975409
H5 C7 1.100556
C7 C8 1.396973
C7 C9 1.434713
C8 H19 1.097515
C8 C12 1.417960
C9 C10 1.393703
C9 H17 1.099327
C10 C11 1.419052
C10 H18 1.100494
C11 C16 1.426735
C11 C12 1.446769
C12 C13 1.427045
C13 C14 1.384706
C13 H22 1.100776
C14 H23 1.100534
C14 C15 1.423867
C15 C16 1.385094
C15 H20 1.100658
C16 H21 1.101110
P24 C51 1.884951
P24 C38 1.935233
P24 C25 1.954955
C25 C34 1.544704
C25 C26 1.538765
C25 C30 1.538131
C26 H29 1.105846
C26 H28 1.111436
C26 H27 1.105862
C30 H32 1.099917
C30 H31 1.106134
C30 H33 1.110825
C34 H35 1.108084
C34 H37 1.103738
C34 H36 1.111518
C38 C43 1.539534
C38 C47 1.542405
C38 C39 1.537946
C39 H40 1.106218
C39 H42 1.102573
C39 H41 1.111262
C43 H44 1.105841
C43 H45 1.108716
C43 H46 1.111267
C47 H49 1.106924
C47 H48 1.111208
C47 H50 1.108280
C51 C52 1.431155
C51 C68 1.426369
C52 O63 1.363689
C52 C53 1.400722
C53 H54 1.096980
C53 C55 1.397823
C55 H56 1.097319
C55 C57 1.398689
C57 O58 1.368372
C57 C68 1.431597
O58 C59 1.412665
C59 H62 1.113495
C59 H60 1.113864
C59 H61 1.105675
O63 C64 1.412392
C64 H66 1.112432
C64 H65 1.106437
C64 H67 1.112949
C68 C69 1.507104
C69 C96 1.431203
C69 C70 1.418663
C70 C71 1.525157
C70 C81 1.409812
C71 C77 1.535539
C71 C72 1.541502
C71 H76 1.107602
C72 H73 1.105208
C72 H74 1.110430
C72 H75 1.109683
C77 H78 1.109568
C77 H80 1.109439
C77 H79 1.110569
C81 C83 1.400618
C81 H82 1.099322
C83 C86 1.525160
C83 C84 1.407540
C84 C96 1.405066
C84 H85 1.101564
C86 C88 1.532630
C86 C92 1.541292
C86 H87 1.114598
C88 H90 1.109459
C88 H91 1.108380
C88 H89 1.108902
C92 H94 1.109809
C92 H95 1.109719
C92 H93 1.107977
C96 C97 1.531590
C97 H98 1.107734
C97 C99 1.541438
C97 C103 1.537834
C99 H102 1.110363
C99 H100 1.105201
C99 H101 1.109599
C103 H106 1.110097
C103 H104 1.107127
C103 H105 1.109107

Solvation input

CPCM Dielectric -0.01792316Eh

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
P 2.1200

Total SCF energy

Value Units
Total Energy -2361.39918977 Eh
Nuclear Repulsion 7761.15771005 Eh
Electronic Energy -10122.55689982 Eh
One Electron Energy -18746.09400783 Eh
Two Electron Energy 8623.53710801 Eh
Potential Energy -4634.93816531 Eh
Kinetic Energy 2273.53897554 Eh
Virial Ratio 2.03864469
MP2 Energy -2365.35506806 Eh
Dispersion correction -0.104181849 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -77.54665 75.98808 -1.55857
y 57.75013 -57.56872 0.18140
z 90.96168 -89.29411 1.66757
μ [Debye] 5.82002

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2361.39918977 Eh
CPCM Dielectric -0.01792316 Eh
Nuclear Repulsion 7761.15771005 Eh
MP2 Energy -2365.35506806 Eh
Dispersion correction -0.104181849 Eh

Report data Creative Commons License
This HTML file Creative Commons License