GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-40-ts-t2-p1 3a-iprjohnphos-40-ts-t2-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1482
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C46H57BO4P2Pd
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 2.027110
Pd1 P28 2.410438
Pd1 C9 2.012320
O2 H3 0.977503
O4 H6 0.976706
O4 B7 1.386728
O5 H26 0.979828
O5 B7 1.365810
B7 O8 1.376810
O8 H27 0.973685
C9 C10 1.392752
C9 C11 1.430922
C10 H21 1.099610
C10 C14 1.427140
C11 H19 1.100355
C11 C12 1.389794
C12 C13 1.425812
C12 H20 1.102410
C13 C14 1.442870
C13 C18 1.425327
C14 C15 1.426867
C15 C16 1.387470
C15 H24 1.101722
C16 C17 1.422201
C16 H25 1.100987
C17 H22 1.100737
C17 C18 1.387733
C18 H23 1.101822
P28 C33 1.887480
P28 C29 1.884301
P28 C37 1.875974
C29 C31 1.533858
C29 C30 1.533154
C29 H32 1.111272
C30 H104 1.106358
C30 H105 1.106420
C30 H103 1.109836
C31 H102 1.105394
C31 H101 1.106928
C31 H100 1.109030
C33 H36 1.109738
C33 C34 1.531004
C33 C35 1.533085
C34 H110 1.110450
C34 H109 1.109901
C34 H108 1.108476
C35 H111 1.106193
C35 H107 1.110645
C35 H106 1.104341
C37 C56 1.416490
C37 C38 1.430028
C38 C39 1.497191
C38 C50 1.414197
C39 C48 1.409222
C39 C40 1.409695
C40 C41 1.402467
C40 H47 1.101139
C41 H42 1.100514
C41 C43 1.404123
C43 C45 1.403139
C43 H44 1.100641
C45 C48 1.403569
C45 H46 1.100161
C48 H49 1.097960
C50 H51 1.100359
C50 C52 1.399720
C52 H55 1.100245
C52 C53 1.400356
C53 H54 1.100427
C53 C56 1.401296
C56 H57 1.096876
P58 C67 1.862418
P58 C63 1.906527
P58 C59 1.899764
C59 C61 1.535494
C59 H62 1.109722
C59 C60 1.533371
C60 H92 1.110427
C60 H91 1.107126
C60 H93 1.104373
C61 H89 1.104264
C61 H88 1.108399
C61 H90 1.109010
C63 C65 1.533950
C63 C64 1.542534
C63 H66 1.113895
C64 H99 1.105693
C64 H97 1.108462
C64 H98 1.109077
C65 H94 1.111176
C65 H96 1.106406
C65 H95 1.107447
C67 C86 1.415761
C67 C68 1.431441
C68 C80 1.413932
C68 C69 1.490212
C69 C78 1.413872
C69 C70 1.408447
C70 C71 1.402348
C70 H77 1.102295
C71 C72 1.403105
C71 H76 1.100650
C72 C74 1.405622
C72 H73 1.101007
C74 H75 1.100926
C74 C78 1.401859
C78 H79 1.101184
C80 H81 1.100571
C80 C82 1.399088
C82 H85 1.100313
C82 C83 1.400826
C83 H84 1.100653
C83 C86 1.400547
C86 H87 1.097461

Solvation input

CPCM Dielectric -0.02070727Eh

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

Total SCF energy

Value Units
Total Energy -2916.24495084 Eh
Nuclear Repulsion 9277.49961591 Eh
Electronic Energy -12193.74456675 Eh
One Electron Energy -22534.38610890 Eh
Two Electron Energy 10340.64154215 Eh
Potential Energy -5743.52869471 Eh
Kinetic Energy 2827.28374387 Eh
Virial Ratio 2.03146526
MP2 Energy -2920.60830962 Eh
Dispersion correction -0.118197544 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 42.34940 -43.65041 -1.30101
y 42.36660 -40.67892 1.68768
z -16.78557 15.22629 -1.55928
μ [Debye] 6.71163

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2916.24495084 Eh
CPCM Dielectric -0.02070727 Eh
Nuclear Repulsion 9277.49961591 Eh
MP2 Energy -2920.60830962 Eh
Dispersion correction -0.118197544 Eh

Report data Creative Commons License
This HTML file Creative Commons License