GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-68-ts-t4ob-t4-4mps/3x-tbubrettphos-68-ts-t4ob-t4-4mps-orcasp 3x-tbubrettphos-68-ts-t4ob-t4-4mps-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3442
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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 O25 2.064426
Pd1 O2 1.995319
Pd1 P31 2.313543
O2 H3 0.978579
H4 C5 1.097314
C5 C7 1.425050
C5 C6 1.383521
C6 C10 1.430970
C6 H17 1.101618
C7 C8 1.404583
C7 H15 1.100366
C8 H16 1.097451
C8 C9 1.438020
C9 C10 1.436967
C9 C14 1.421288
C10 C11 1.421855
C11 H20 1.101338
C11 C12 1.389925
C12 H21 1.100862
C12 C13 1.419195
C13 H18 1.100779
C13 C14 1.389665
C14 H19 1.100142
H22 O24 0.975127
H23 O25 1.224978
H23 O24 1.226812
O24 B26 1.785123
O25 B26 1.469563
B26 O29 1.420679
B26 O28 1.415483
H27 O28 0.972561
O29 H30 0.972037
P31 C101 1.938130
P31 C32 1.952228
P31 C45 1.878967
C32 C41 1.538422
C32 C33 1.539209
C32 C37 1.544450
C33 H34 1.111221
C33 H35 1.104575
C33 H36 1.106222
C37 H38 1.110850
C37 H40 1.107407
C37 H39 1.102887
C41 H44 1.105637
C41 H42 1.110588
C41 H43 1.100423
C45 C46 1.430953
C45 C62 1.424610
C46 C52 1.400639
C46 O47 1.363442
O47 C48 1.412745
C48 H49 1.112964
C48 H50 1.112356
C48 H51 1.106356
C52 H53 1.097045
C52 C54 1.398753
C54 C56 1.398640
C54 H55 1.097418
C56 O57 1.366736
C56 C62 1.432891
O57 C58 1.411702
C58 H60 1.105645
C58 H61 1.113626
C58 H59 1.114002
C62 C63 1.507589
C63 C90 1.422660
C63 C64 1.429124
C64 C75 1.405705
C64 C65 1.531195
C65 H74 1.107565
C65 C70 1.541108
C65 C66 1.538115
C66 H68 1.109995
C66 H69 1.107315
C66 H67 1.109085
C70 H72 1.110294
C70 H73 1.105494
C70 H71 1.109565
C75 H76 1.101955
C75 C77 1.404253
C77 C88 1.402213
C77 C78 1.523912
C78 C80 1.541170
C78 H79 1.113839
C78 C84 1.533847
C80 H82 1.108193
C80 H83 1.109758
C80 H81 1.109912
C84 H85 1.108614
C84 H86 1.108539
C84 H87 1.109564
C88 H89 1.097469
C88 C90 1.408331
C90 C91 1.526929
C91 C97 1.534467
C91 H92 1.105432
C91 C93 1.540776
C93 H96 1.109670
C93 H94 1.104488
C93 H95 1.109559
C97 H100 1.110361
C97 H99 1.106164
C97 H98 1.108645
C101 C102 1.538861
C101 C110 1.541936
C101 C106 1.538942
C102 H103 1.105693
C102 H104 1.111320
C102 H105 1.108542
C106 H109 1.101835
C106 H108 1.106165
C106 H107 1.111332
C110 H111 1.109420
C110 H112 1.105818
C110 H113 1.106567

Solvation input

CPCM Dielectric -0.01869884Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2613.28623200 Eh
Nuclear Repulsion 8950.03191219 Eh
Electronic Energy -11563.31814419 Eh
One Electron Energy -21468.22464468 Eh
Two Electron Energy 9904.90650049 Eh
Potential Energy -5138.00980728 Eh
Kinetic Energy 2524.72357528 Eh
Virial Ratio 2.03507816
MP2 Energy -2617.62386051 Eh
Dispersion correction -0.111943401 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -107.80980 104.28271 -3.52709
y 2.99989 -4.07706 -1.07717
z 18.38093 -17.86399 0.51695
μ [Debye] 9.46555

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.286232 Eh
CPCM Dielectric -0.01869884 Eh
Nuclear Repulsion 8950.03191219 Eh
MP2 Energy -2617.62386051 Eh
Dispersion correction -0.111943401 Eh

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