GENERAL INFO

Title: /3i-xphos/3i-xphos-14-ts-t1-t2 3i-xphos-14-ts-t1-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1121
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 2.150032
Pd1 O2 1.990623
Pd1 O4 2.107412
Pd1 P28 2.313351
O2 H3 0.978229
O4 B7 1.478374
O4 H6 0.985178
O5 B7 1.424253
O5 H27 0.971909
B7 O8 1.415838
O8 H26 0.971073
C9 C11 1.437285
C9 C10 1.401608
C10 C14 1.424460
C10 H21 1.100306
C11 H19 1.100703
C11 C12 1.385454
C12 H20 1.102162
C12 C13 1.429189
C13 C14 1.443943
C13 C18 1.424359
C14 C15 1.426933
C15 H24 1.101326
C15 C16 1.386789
C16 C17 1.421730
C16 H25 1.100532
C17 H22 1.100728
C17 C18 1.388416
C18 H23 1.101451
P28 C29 1.870634
P28 C46 1.877848
P28 C63 1.856700
C29 H42 1.115426
C29 C43 1.545659
C29 C30 1.543267
C30 H40 1.106968
C30 C31 1.534975
C30 H41 1.110723
C31 H33 1.114606
C31 H32 1.110454
C31 C34 1.532364
C34 C37 1.532763
C34 H35 1.110660
C34 H36 1.112237
C37 C43 1.534054
C37 H39 1.110469
C37 H38 1.114874
C43 H45 1.108399
C43 H44 1.110588
C46 C60 1.536208
C46 C47 1.540367
C46 H59 1.112175
C47 H58 1.111131
C47 H57 1.107915
C47 C48 1.534238
C48 H50 1.112702
C48 H49 1.109926
C48 C51 1.533564
C51 H53 1.113745
C51 H52 1.110536
C51 C54 1.533721
C54 H56 1.110562
C54 H55 1.113338
C54 C60 1.538188
C60 H62 1.108664
C60 H61 1.113432
C63 C64 1.419693
C63 C109 1.415213
C64 C65 1.500240
C64 C103 1.414579
C65 C66 1.419925
C65 C92 1.424101
C66 C67 1.526912
C66 C77 1.410421
C67 H76 1.110141
C67 C72 1.537671
C67 C68 1.539940
C68 H70 1.109813
C68 H69 1.107321
C68 H71 1.109504
C72 H73 1.109359
C72 H75 1.107984
C72 H74 1.109078
C77 H91 1.101320
C77 C78 1.406139
C78 C89 1.407440
C78 C79 1.522808
C79 H88 1.111851
C79 C84 1.535749
C79 C80 1.538510
C80 H82 1.108470
C80 H83 1.109986
C80 H81 1.109403
C84 H87 1.106820
C84 H86 1.109239
C84 H85 1.109807
C89 C92 1.407179
C89 H90 1.100971
C92 C93 1.527173
C93 C99 1.541166
C93 C95 1.535057
C93 H94 1.109908
C95 H98 1.108426
C95 H96 1.109206
C95 H97 1.109903
C99 H101 1.110167
C99 H102 1.107980
C99 H100 1.109300
C103 H104 1.100467
C103 C105 1.399340
C105 C107 1.401616
C105 H106 1.100467
C107 C109 1.399891
C107 H108 1.100380
C109 H110 1.098895

Solvation input

CPCM Dielectric -0.01634076Eh

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 -2462.98966833 Eh
Nuclear Repulsion 8174.09170474 Eh
Electronic Energy -10637.08137307 Eh
One Electron Energy -19705.31470293 Eh
Two Electron Energy 9068.23332986 Eh
Potential Energy -4837.68190049 Eh
Kinetic Energy 2374.69223216 Eh
Virial Ratio 2.03718269
MP2 Energy -2467.10882559 Eh
Dispersion correction -0.104859019 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 47.72516 -46.71517 1.00999
y 49.77385 -49.00051 0.77333
z -49.65779 48.96678 -0.69101
μ [Debye] 3.67957

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2462.98966833 Eh
CPCM Dielectric -0.01634076 Eh
Nuclear Repulsion 8174.09170474 Eh
MP2 Energy -2467.10882559 Eh
Dispersion correction -0.104859019 Eh

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