GENERAL INFO

Title: /3r-xphos/3r-xphos-01-rxt/3r-xphos-01-rxt-orcasp 3r-xphos-01-rxt-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3990
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 O8 2.121482
Pd1 O4 2.165069
Pd1 P28 2.245878
Pd1 O2 1.993196
O2 H3 0.979320
O4 B7 1.553058
O4 H6 0.978940
O5 B7 1.435931
O5 H26 0.971380
B7 O8 1.545171
B7 C9 1.609720
O8 H27 0.986501
C9 C10 1.392997
C9 C11 1.430983
C10 H21 1.102243
C10 C14 1.426223
C11 C12 1.386735
C11 H19 1.103017
C12 C13 1.426457
C12 H20 1.102069
C13 C18 1.425642
C13 C14 1.443059
C14 C15 1.426417
C15 C16 1.387536
C15 H24 1.101628
C16 C17 1.422078
C16 H25 1.100820
C17 H22 1.100795
C17 C18 1.387751
C18 H23 1.101684
P28 C46 1.872635
P28 C29 1.866571
P28 C63 1.854000
C29 H42 1.114467
C29 C30 1.537487
C29 C43 1.541043
C30 H40 1.110086
C30 C31 1.534699
C30 H41 1.109813
C31 C34 1.533379
C31 H33 1.114236
C31 H32 1.110545
C34 H36 1.111294
C34 H35 1.110311
C34 C37 1.532961
C37 H39 1.110057
C37 C43 1.534578
C37 H38 1.114267
C43 H45 1.109993
C43 H44 1.111116
C46 C60 1.538172
C46 H59 1.113344
C46 C47 1.537972
C47 C48 1.534541
C47 H57 1.104703
C47 H58 1.113035
C48 H49 1.110378
C48 H50 1.112265
C48 C51 1.532787
C51 H52 1.110316
C51 C54 1.533414
C51 H53 1.113860
C54 C60 1.537751
C54 H56 1.110441
C54 H55 1.112849
C60 H61 1.111585
C60 H62 1.108430
C63 C64 1.414694
C63 C72 1.422974
C64 C65 1.399706
C64 H71 1.098906
C65 C67 1.401701
C65 H66 1.100301
C67 H68 1.100463
C67 C69 1.399403
C69 H70 1.100216
C69 C72 1.414385
C72 C73 1.501478
C73 C100 1.422039
C73 C74 1.423186
C74 C75 1.528743
C74 C85 1.411372
C75 H80 1.109252
C75 C81 1.537442
C75 C76 1.540697
C76 H79 1.109844
C76 H77 1.109428
C76 H78 1.107109
C81 H84 1.106345
C81 H83 1.109569
C81 H82 1.108894
C85 H86 1.101170
C85 C87 1.406640
C87 C88 1.405503
C87 C90 1.522017
C88 H89 1.100457
C88 C100 1.406245
C90 C92 1.539320
C90 C96 1.537370
C90 H91 1.111325
C92 H95 1.108506
C92 H94 1.109384
C92 H93 1.109998
C96 H99 1.108696
C96 H97 1.110629
C96 H98 1.109429
C100 C101 1.523806
C101 H102 1.108492
C101 C103 1.541140
C101 C107 1.534112
C103 H106 1.109460
C103 H104 1.109966
C103 H105 1.108231
C107 H108 1.110372
C107 H110 1.109832
C107 H109 1.109319

Solvation input

CPCM Dielectric -0.01602525Eh

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 -2463.01538065 Eh
Nuclear Repulsion 8156.15950631 Eh
Electronic Energy -10619.17488696 Eh
One Electron Energy -19669.14177696 Eh
Two Electron Energy 9049.96689000 Eh
Potential Energy -4837.71782197 Eh
Kinetic Energy 2374.70244132 Eh
Virial Ratio 2.03718905
MP2 Energy -2467.12885757 Eh
Dispersion correction -0.105055644 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.17449 -30.66516 1.50933
y -24.83961 23.40683 -1.43277
z 74.01821 -72.56661 1.45160
μ [Debye] 6.44938

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2463.01538065 Eh
CPCM Dielectric -0.01602525 Eh
Nuclear Repulsion 8156.15950631 Eh
MP2 Energy -2467.12885757 Eh
Dispersion correction -0.105055644 Eh

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