GENERAL INFO

Title: /3i-xphos/3i-xphos-03-c1 3i-xphos-03-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1132
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H60BO4PPd
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 2.297693
Pd1 O4 2.129130
Pd1 C10 2.326255
Pd1 P28 2.279255
Pd1 O2 2.002897
O2 H3 0.978033
O4 H6 0.979150
O4 B7 1.594016
O5 H27 0.972968
O5 B7 1.446406
B7 O8 1.435525
B7 C9 1.646715
O8 H26 0.971400
C9 C11 1.442371
C9 C10 1.422176
C10 H21 1.104542
C10 C14 1.447068
C11 H19 1.100652
C11 C12 1.376341
C12 H20 1.102692
C12 C13 1.438864
C13 C18 1.420529
C13 C14 1.436611
C14 C15 1.417947
C15 H24 1.099856
C15 C16 1.391909
C16 C17 1.415034
C16 H25 1.100307
C17 C18 1.391973
C17 H22 1.100756
C18 H23 1.101613
P28 C63 1.863421
P28 C29 1.872828
P28 C46 1.864583
C29 H42 1.113061
C29 C43 1.540199
C29 C30 1.545011
C30 H41 1.107702
C30 C31 1.535241
C30 H40 1.109428
C31 C34 1.533650
C31 H32 1.109763
C31 H33 1.112323
C34 H36 1.113464
C34 H35 1.110344
C34 C37 1.533888
C37 C43 1.535996
C37 H39 1.110382
C37 H38 1.113889
C43 H44 1.110617
C43 H45 1.108869
C46 C60 1.543237
C46 C47 1.536707
C46 H59 1.111733
C47 C48 1.538510
C47 H57 1.106833
C47 H58 1.109699
C48 H50 1.111420
C48 C51 1.533391
C48 H49 1.110481
C51 H52 1.110643
C51 C54 1.532051
C51 H53 1.113824
C54 H55 1.112318
C54 H56 1.110264
C54 C60 1.532343
C60 H61 1.111616
C60 H62 1.105022
C63 C64 1.415561
C63 C72 1.432779
C64 C65 1.398484
C64 H71 1.095569
C65 C67 1.398126
C65 H66 1.098983
C67 H68 1.100339
C67 C69 1.398121
C69 C72 1.413725
C69 H70 1.098940
C72 C73 1.501994
C73 C74 1.423565
C73 C100 1.429895
C74 C75 1.526371
C74 C85 1.405908
C75 H80 1.112351
C75 C76 1.542297
C75 C81 1.531756
C76 H78 1.109673
C76 H77 1.106401
C76 H79 1.110268
C81 H84 1.108383
C81 H82 1.109651
C81 H83 1.104679
C85 C87 1.403083
C85 H86 1.099161
C87 C90 1.521292
C87 C88 1.404822
C88 H89 1.100683
C88 C100 1.405827
C90 C92 1.536856
C90 H91 1.111938
C90 C96 1.539276
C92 H93 1.109306
C92 H94 1.108365
C92 H95 1.109880
C96 H97 1.109511
C96 H98 1.108414
C96 H99 1.110302
C100 C101 1.532271
C101 C107 1.535494
C101 H102 1.109096
C101 C103 1.544346
C103 H105 1.109712
C103 H104 1.109647
C103 H106 1.107066
C107 H108 1.109278
C107 H109 1.104153
C107 H110 1.108779

Solvation input

CPCM Dielectric -0.01859920Eh

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 -2462.98035538 Eh
Nuclear Repulsion 8297.77861986 Eh
Electronic Energy -10760.75897524 Eh
One Electron Energy -19951.53148012 Eh
Two Electron Energy 9190.77250489 Eh
Potential Energy -4837.71840011 Eh
Kinetic Energy 2374.73804474 Eh
Virial Ratio 2.03715876
MP2 Energy -2467.11253848 Eh
Dispersion correction -0.109000347 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 80.52149 -80.20634 0.31515
y 138.07439 -136.28005 1.79434
z -85.61101 82.83825 -2.77276
μ [Debye] 8.43294

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2462.98035538 Eh
CPCM Dielectric -0.0185992 Eh
Nuclear Repulsion 8297.77861986 Eh
MP2 Energy -2467.11253848 Eh
Dispersion correction -0.109000347 Eh

Report data Creative Commons License
This HTML file Creative Commons License