GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-63-t3ob/3x-tbubrettphos-63-t3ob-orcasp 3x-tbubrettphos-63-t3ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3452
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 C5 2.006568
Pd1 O2 2.203858
Pd1 O22 2.011959
Pd1 P28 2.515307
O2 H4 0.985575
O2 H3 0.997565
C5 C7 1.433166
C5 C6 1.391927
C6 H17 1.099538
C6 C10 1.425437
C7 H15 1.105099
C7 C8 1.392223
C8 C9 1.423280
C8 H16 1.102032
C9 C14 1.426294
C9 C10 1.444368
C10 C11 1.427825
C11 C12 1.386626
C11 H20 1.101516
C12 C13 1.422916
C12 H21 1.100843
C13 H18 1.100632
C13 C14 1.386797
C14 H19 1.101628
O22 B23 1.358486
B23 O26 1.389476
B23 O24 1.397871
O24 H25 0.978792
O26 H27 0.973045
P28 C29 1.946028
P28 C98 1.930098
P28 C42 1.890224
C29 C38 1.537131
C29 C30 1.537244
C29 C34 1.545744
C30 H33 1.106809
C30 H31 1.111374
C30 H32 1.105689
C34 H35 1.111387
C34 H37 1.107211
C34 H36 1.105435
C38 H40 1.099550
C38 H39 1.111449
C38 H41 1.106129
C42 C59 1.426697
C42 C43 1.429860
C43 C49 1.401895
C43 O44 1.362556
O44 C45 1.413014
C45 H48 1.112563
C45 H46 1.106464
C45 H47 1.112750
C49 H50 1.097143
C49 C51 1.398536
C51 H58 1.097344
C51 C52 1.399183
C52 C59 1.428418
C52 O53 1.369099
O53 C54 1.414167
C54 H56 1.113673
C54 H55 1.113045
C54 H57 1.105618
C59 C60 1.505980
C60 C87 1.422132
C60 C61 1.431081
C61 C72 1.411194
C61 C62 1.532128
C62 C67 1.541938
C62 C63 1.537894
C62 H71 1.108501
C63 H65 1.106850
C63 H66 1.108538
C63 H64 1.109753
C67 H70 1.109364
C67 H69 1.104288
C67 H68 1.110168
C72 C74 1.409068
C72 H73 1.100887
C74 C75 1.520626
C74 C85 1.400364
C75 C76 1.539133
C75 C81 1.535536
C75 H80 1.111277
C76 H78 1.109456
C76 H79 1.110388
C76 H77 1.108390
C81 H84 1.110466
C81 H83 1.108634
C81 H82 1.107612
C85 H86 1.100307
C85 C87 1.408430
C87 C88 1.525349
C88 C94 1.543008
C88 C90 1.535583
C88 H89 1.108409
C90 H91 1.107982
C90 H93 1.108990
C90 H92 1.110859
C94 H97 1.110386
C94 H96 1.104203
C94 H95 1.109480
C98 C103 1.536014
C98 C107 1.539369
C98 C99 1.541724
C99 H102 1.107050
C99 H101 1.110154
C99 H100 1.104101
C103 H106 1.106610
C103 H105 1.103250
C103 H104 1.111484
C107 H110 1.111025
C107 H108 1.105546
C107 H109 1.108894

Solvation input

CPCM Dielectric -0.02090152Eh

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 -2537.08147697 Eh
Nuclear Repulsion 8401.30164261 Eh
Electronic Energy -10938.38311958 Eh
One Electron Energy -20264.80842151 Eh
Two Electron Energy 9326.42530193 Eh
Potential Energy -4985.82729172 Eh
Kinetic Energy 2448.74581475 Eh
Virial Ratio 2.03607384
MP2 Energy -2541.28642688 Eh
Dispersion correction -0.106989643 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 65.96833 -62.52435 3.44397
y 98.30014 -95.84872 2.45142
z -11.10942 12.87890 1.76948
μ [Debye] 11.64839

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.08147697 Eh
CPCM Dielectric -0.02090152 Eh
Nuclear Repulsion 8401.30164261 Eh
MP2 Energy -2541.28642688 Eh
Dispersion correction -0.106989643 Eh

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