GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-40-ts-t2-p1 9c-etjohnphos-40-ts-t2-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/539
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H49BO4P2Pd
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 P28 2.378056
Pd1 O2 2.013206
Pd1 C9 2.019224
O2 H3 0.978159
O4 H6 0.997460
O4 B7 1.381404
O5 H26 0.978393
O5 B7 1.371150
B7 O8 1.378025
O8 H27 0.973693
C9 C10 1.393049
C9 C11 1.430741
C10 C14 1.427717
C10 H21 1.100380
C11 C12 1.389286
C11 H19 1.100495
C12 C13 1.425679
C12 H20 1.102483
C13 C18 1.425310
C13 C14 1.442621
C14 C15 1.426814
C15 H24 1.101792
C15 C16 1.387499
C16 C17 1.422060
C16 H25 1.100979
C17 H22 1.100753
C17 C18 1.387812
C18 H23 1.101819
P28 C52 1.850071
P28 C50 1.863108
P28 C29 1.856687
C29 C48 1.412298
C29 C30 1.425499
C30 C31 1.412843
C30 C37 1.496309
C31 H32 1.100603
C31 C33 1.403204
C33 H34 1.100233
C33 C35 1.401017
C35 C48 1.402210
C35 H36 1.100479
C37 C46 1.410136
C37 C38 1.409210
C38 H39 1.100857
C38 C40 1.402870
C40 H41 1.100607
C40 C42 1.404587
C42 C44 1.402172
C42 H43 1.100688
C44 C46 1.403597
C44 H45 1.100384
C46 H47 1.098609
C48 H49 1.097746
C50 H92 1.110260
C50 H91 1.110007
C50 C51 1.529125
C51 H80 1.107739
C51 H82 1.108009
C51 H81 1.106130
C52 H90 1.107084
C52 C53 1.525071
C52 H89 1.110034
C53 H83 1.109556
C53 H85 1.109809
C53 H84 1.109324
P54 C78 1.866057
P54 C76 1.883144
P54 C55 1.855048
C55 C74 1.415387
C55 C56 1.425004
C56 C57 1.414776
C56 C63 1.488803
C57 H58 1.100726
C57 C59 1.398815
C59 C61 1.403196
C59 H60 1.100389
C61 H62 1.100575
C61 C74 1.399935
C63 C64 1.412457
C63 C72 1.410446
C64 H65 1.101238
C64 C66 1.402303
C66 H67 1.100917
C66 C68 1.405795
C68 C70 1.403485
C68 H69 1.100990
C70 C72 1.402012
C70 H71 1.100499
C72 H73 1.102843
C74 H75 1.100425
C76 H95 1.109954
C76 C77 1.527268
C76 H96 1.110420
C77 H97 1.109941
C77 H99 1.108223
C77 H98 1.108031
C78 H94 1.109439
C78 C79 1.530012
C78 H93 1.105074
C79 H88 1.108138
C79 H86 1.107968
C79 H87 1.107423

Solvation input

CPCM Dielectric -0.02057235Eh

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 -2759.56254305 Eh
Nuclear Repulsion 8033.00886026 Eh
Electronic Energy -10792.57140331 Eh
One Electron Energy -19837.77253152 Eh
Two Electron Energy 9045.20112820 Eh
Potential Energy -5430.85169725 Eh
Kinetic Energy 2671.28915420 Eh
Virial Ratio 2.03304524
MP2 Energy -2763.59063305 Eh
Dispersion correction -0.104214079 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.00002 35.25875 1.25873
y 39.71848 -37.82372 1.89476
z 17.07149 -15.82858 1.24291
μ [Debye] 6.58877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2759.56254305 Eh
CPCM Dielectric -0.02057235 Eh
Nuclear Repulsion 8033.00886026 Eh
MP2 Energy -2763.59063305 Eh
Dispersion correction -0.104214079 Eh

Report data Creative Commons License
This HTML file Creative Commons License