GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-41-p1-boh3/9c-etjohnphos-41-p1-boh3-orcasp 9c-etjohnphos-41-p1-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3064
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 C9 2.033717
Pd1 O2 2.090953
Pd1 P54 2.276044
Pd1 P28 2.399749
O2 H3 0.977033
O4 H6 1.006367
O4 B7 1.387459
O5 H26 0.997784
O5 B7 1.375229
B7 O8 1.380650
O8 H27 0.972584
C9 C10 1.392993
C9 C11 1.430754
C10 H21 1.102650
C10 C14 1.429647
C11 C12 1.388051
C11 H19 1.102015
C12 C13 1.426048
C12 H20 1.102250
C13 C18 1.425661
C13 C14 1.443110
C14 C15 1.426475
C15 H24 1.101499
C15 C16 1.387274
C16 C17 1.421738
C16 H25 1.100808
C17 C18 1.387381
C17 H22 1.100667
C18 H23 1.101669
P28 C29 1.851900
P28 C50 1.861192
P28 C52 1.852009
C29 C30 1.427916
C29 C48 1.411447
C30 C31 1.411889
C30 C37 1.491433
C31 H32 1.100511
C31 C33 1.400358
C33 C35 1.400142
C33 H34 1.100387
C35 H36 1.100030
C35 C48 1.401381
C37 C38 1.413113
C37 C46 1.410714
C38 C40 1.401938
C38 H39 1.100922
C40 H41 1.100671
C40 C42 1.404754
C42 C44 1.402892
C42 H43 1.100439
C44 H45 1.100411
C44 C46 1.401099
C46 H47 1.102604
C48 H49 1.098212
C50 H91 1.108448
C50 C51 1.530808
C50 H92 1.110024
C51 H82 1.107293
C51 H80 1.108667
C51 H81 1.107391
C52 C53 1.525681
C52 H90 1.105724
C52 H89 1.109381
C53 H84 1.108859
C53 H83 1.109215
C53 H85 1.108712
P54 C76 1.864915
P54 C78 1.867984
P54 C55 1.858161
C55 C74 1.412495
C55 C56 1.425539
C56 C57 1.412540
C56 C63 1.488375
C57 H58 1.100349
C57 C59 1.399586
C59 H60 1.100456
C59 C61 1.401728
C61 H62 1.100337
C61 C74 1.401994
C63 C64 1.409305
C63 C72 1.412081
C64 C66 1.401133
C64 H65 1.096373
C66 C68 1.404229
C66 H67 1.100827
C68 H69 1.100509
C68 C70 1.404492
C70 C72 1.402507
C70 H71 1.100624
C72 H73 1.100993
C74 H75 1.098090
C76 C77 1.527276
C76 H96 1.108425
C76 H95 1.106031
C77 H97 1.108270
C77 H99 1.108876
C77 H98 1.107511
C78 H94 1.110557
C78 H93 1.109936
C78 C79 1.528087
C79 H87 1.108695
C79 H88 1.107850
C79 H86 1.109194

Solvation input

CPCM Dielectric -0.02395630Eh

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 -2759.63499412 Eh
Nuclear Repulsion 8067.99506181 Eh
Electronic Energy -10827.63005594 Eh
One Electron Energy -19904.99486753 Eh
Two Electron Energy 9077.36481159 Eh
Potential Energy -5430.79021226 Eh
Kinetic Energy 2671.15521814 Eh
Virial Ratio 2.03312416
MP2 Energy -2763.6733679 Eh
Dispersion correction -0.106237497 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 52.07841 -48.79395 3.28445
y 30.95100 -27.51798 3.43302
z 7.20681 -7.30050 -0.09369
μ [Debye] 12.07878

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2759.63499412 Eh
CPCM Dielectric -0.0239563 Eh
Nuclear Repulsion 8067.99506181 Eh
MP2 Energy -2763.6733679 Eh
Dispersion correction -0.106237497 Eh

Report data Creative Commons License
This HTML file Creative Commons License