GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-12-ts-rxt-t1/3w-tbuxphos-12-ts-rxt-t1-orcasp 3w-tbuxphos-12-ts-rxt-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3632
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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 O2 1.983965
Pd1 O4 2.113695
Pd1 P28 2.235010
O2 H3 0.979587
O4 H6 0.979472
O4 B7 1.596245
O5 H26 0.973444
O5 B7 1.426217
B7 O8 1.478598
B7 C9 1.631331
O8 H27 0.973619
C9 C10 1.401048
C9 C11 1.433250
C10 C14 1.431160
C10 H21 1.103178
C11 C12 1.385005
C11 H19 1.101135
C12 H20 1.102349
C12 C13 1.429610
C13 C18 1.424853
C13 C14 1.441730
C14 C15 1.424633
C15 C16 1.389791
C15 H24 1.101086
C16 H25 1.100693
C16 C17 1.419898
C17 C18 1.389720
C17 H22 1.100763
C18 H23 1.101947
P28 C29 1.938470
P28 C55 1.882298
P28 C42 1.916638
C29 C38 1.538351
C29 C30 1.535570
C29 C34 1.540538
C30 H33 1.106796
C30 H31 1.110753
C30 H32 1.104653
C34 H36 1.105139
C34 H35 1.105766
C34 H37 1.110550
C38 H40 1.105690
C38 H41 1.110260
C38 H39 1.105681
C42 C43 1.534501
C42 C51 1.535654
C42 C47 1.546151
C43 H45 1.105301
C43 H44 1.110773
C43 H46 1.107060
C47 H49 1.110161
C47 H50 1.109478
C47 H48 1.103209
C51 H54 1.100424
C51 H53 1.110311
C51 H52 1.107338
C55 C98 1.422625
C55 C56 1.427360
C56 C57 1.503698
C56 C95 1.418621
C57 C84 1.429842
C57 C58 1.419775
C58 C74 1.526015
C58 C59 1.408971
C59 C60 1.401418
C59 H73 1.101681
C60 C61 1.521524
C60 C71 1.406493
C61 C62 1.537091
C61 C67 1.539063
C61 H66 1.112205
C62 H65 1.109702
C62 H63 1.109277
C62 H64 1.108279
C67 H70 1.109943
C67 H69 1.109530
C67 H68 1.108576
C71 C84 1.405017
C71 H72 1.099716
C74 H83 1.107384
C74 C75 1.540563
C74 C79 1.537190
C75 H78 1.107218
C75 H76 1.109636
C75 H77 1.109768
C79 H81 1.107523
C79 H82 1.109370
C79 H80 1.108906
C84 C85 1.530780
C85 C91 1.535815
C85 H90 1.110128
C85 C86 1.541545
C86 H89 1.110174
C86 H87 1.109426
C86 H88 1.105810
C91 H92 1.107908
C91 H94 1.110235
C91 H93 1.106837
C95 H99 1.100192
C95 C96 1.397310
C96 C97 1.400083
C96 H100 1.100363
C97 H101 1.099712
C97 C98 1.397399
C98 H102 1.101405

Solvation input

CPCM Dielectric -0.01912521Eh

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 -2308.60155333 Eh
Nuclear Repulsion 7139.31900040 Eh
Electronic Energy -9447.92055373 Eh
One Electron Energy -17429.13857849 Eh
Two Electron Energy 7981.21802476 Eh
Potential Energy -4529.59924179 Eh
Kinetic Energy 2220.99768846 Eh
Virial Ratio 2.03944347
MP2 Energy -2312.43370879 Eh
Dispersion correction -0.098601705 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -204.04636 201.06266 -2.98370
y 67.69380 -67.34902 0.34478
z -37.38358 36.02372 -1.35986
μ [Debye] 8.38044

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.60155333 Eh
CPCM Dielectric -0.01912521 Eh
Nuclear Repulsion 7139.3190004 Eh
MP2 Energy -2312.43370879 Eh
Dispersion correction -0.098601705 Eh

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