GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-73-ts-t4ob-t5ob/3x-tbubrettphos-73-ts-t4ob-t5ob-orcasp 3x-tbubrettphos-73-ts-t4ob-t5ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3432
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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 2.296309
Pd1 O2 2.056836
Pd1 O25 1.979314
O2 B3 1.346715
B3 O5 1.397167
B3 O4 1.399753
O4 H27 0.972553
O5 H7 0.973176
H6 C8 1.100068
C8 C10 1.429589
C8 C9 1.384433
C9 C13 1.433040
C9 H20 1.101528
C10 C11 1.396275
C10 H18 1.099207
C11 H19 1.099264
C11 C12 1.427591
C12 C17 1.422756
C12 C13 1.441498
C13 C14 1.423609
C14 C15 1.388673
C14 H23 1.101402
C15 C16 1.419745
C15 H24 1.100655
C16 H21 1.100477
C16 C17 1.388216
C17 H22 1.100767
O25 H26 0.978110
P28 C42 1.948304
P28 C29 1.942034
P28 C55 1.874961
C29 C38 1.540595
C29 C34 1.540037
C29 C30 1.540664
C30 H33 1.104378
C30 H31 1.110448
C30 H32 1.107659
C34 H37 1.108402
C34 H35 1.111209
C34 H36 1.106916
C38 H41 1.105348
C38 H40 1.101681
C38 H39 1.111162
C42 C51 1.536797
C42 C47 1.537162
C42 C43 1.544073
C43 H45 1.111194
C43 H46 1.104173
C43 H44 1.107497
C47 H49 1.110813
C47 H50 1.099512
C47 H48 1.106776
C51 H52 1.111337
C51 H53 1.105635
C51 H54 1.106414
C55 C62 1.424469
C55 C56 1.430060
C56 O57 1.365014
C56 C58 1.400375
O57 C103 1.412929
C58 H101 1.097104
C58 C59 1.399162
C59 H102 1.097477
C59 C60 1.399370
C60 C62 1.432633
C60 O61 1.365611
O61 C107 1.411464
C62 C63 1.507188
C63 C90 1.427559
C63 C64 1.423646
C64 C75 1.407358
C64 C65 1.528114
C65 C71 1.541047
C65 H70 1.105754
C65 C66 1.535245
C66 H67 1.105321
C66 H68 1.108001
C66 H69 1.110726
C71 H74 1.104658
C71 H73 1.110140
C71 H72 1.109717
C75 C77 1.402335
C75 H76 1.100084
C77 C78 1.523960
C77 C88 1.403148
C78 C84 1.537896
C78 C80 1.539176
C78 H79 1.112157
C80 H83 1.111152
C80 H82 1.109688
C80 H81 1.108776
C84 H85 1.109597
C84 H86 1.108271
C84 H87 1.109696
C88 C90 1.404831
C88 H89 1.101182
C90 C91 1.531720
C91 C97 1.541706
C91 C93 1.534204
C91 H92 1.107209
C93 H96 1.109386
C93 H94 1.104389
C93 H95 1.108608
C97 H98 1.105967
C97 H100 1.109888
C97 H99 1.110052
C103 H104 1.106469
C103 H106 1.113053
C103 H105 1.112335
C107 H110 1.114112
C107 H108 1.105593
C107 H109 1.113641

Solvation input

CPCM Dielectric -0.01804024Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
B 1.9200
H 1.2000
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2537.07030128 Eh
Nuclear Repulsion 8484.33940708 Eh
Electronic Energy -11021.40970836 Eh
One Electron Energy -20433.02577430 Eh
Two Electron Energy 9411.61606594 Eh
Potential Energy -4985.84120095 Eh
Kinetic Energy 2448.77089967 Eh
Virial Ratio 2.03605866
MP2 Energy -2541.27024814 Eh
Dispersion correction -0.107352340 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 108.30312 -107.24369 1.05943
y -22.56873 21.47001 -1.09872
z 15.36625 -13.00517 2.36108
μ [Debye] 7.14615

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.07030128 Eh
CPCM Dielectric -0.01804024 Eh
Nuclear Repulsion 8484.33940708 Eh
MP2 Energy -2541.27024814 Eh
Dispersion correction -0.107352340 Eh

Report data Creative Commons License
This HTML file Creative Commons License