GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee05-ec2/3t-tbujohnphos-6omee05-ec2-orcasp 3t_tbujohnphos_6omee05_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5254
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H50BO5PPd
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 C75 1.989051
Pd1 O2 2.165089
Pd1 O25 2.214437
Pd1 P27 2.269841
O2 H3 0.975577
O2 B4 1.529889
B4 O20 1.441520
B4 O25 1.526985
B4 O10 1.441760
H5 C6 1.105807
C6 C12 1.528994
C6 H7 1.109242
C6 H8 1.108696
H9 C11 1.108589
O10 C12 1.432532
C11 C12 1.538351
C11 H13 1.107661
C11 H15 1.107841
C12 C18 1.585910
H14 C17 1.106928
H16 C17 1.108432
C17 C18 1.539001
C17 H22 1.108155
C18 O20 1.432906
C18 C21 1.528272
H19 C21 1.105905
C21 H23 1.108519
C21 H24 1.109125
O25 H26 0.981006
P27 C57 1.940772
P27 C67 1.861959
P27 C52 1.954249
H28 C29 1.100709
C29 C33 1.404967
C29 C32 1.404666
H30 C32 1.099367
H31 C33 1.099105
C32 C34 1.411147
C33 C35 1.402026
C34 C36 1.413832
C34 C37 1.504206
C35 H38 1.098733
C35 C36 1.403960
C36 H41 1.096429
C37 C40 1.414014
C37 C67 1.432511
H39 C40 1.100505
C40 C73 1.400080
H42 C44 1.110431
H43 C44 1.105711
C44 H45 1.101790
C44 C52 1.540258
H46 C48 1.106772
H47 C48 1.108816
C48 H49 1.110558
C48 C57 1.538217
H50 C53 1.105956
H51 C53 1.103620
C52 C55 1.540616
C52 C53 1.544122
C53 H59 1.110644
H54 C55 1.110260
C55 H61 1.106343
C55 H60 1.105100
H56 C58 1.108143
C57 C58 1.539643
C57 C62 1.534895
C58 H64 1.100955
C58 H66 1.110573
C62 H63 1.101159
C62 H69 1.110530
C62 H65 1.104737
C67 C70 1.414200
H68 C70 1.097232
C70 C71 1.400363
C71 C73 1.400089
C71 H72 1.100282
C73 H74 1.100468
C75 C76 1.393224
C75 C77 1.430375
C76 C80 1.426063
C76 H87 1.101497
C77 C78 1.389702
C77 H85 1.102178
C78 H86 1.102009
C78 C79 1.424885
C79 C84 1.426667
C79 C80 1.439895
C80 C81 1.428375
C81 C82 1.381248
C81 H89 1.101496
C82 H90 1.099749
C82 C83 1.428824
C83 O91 1.362819
C83 C84 1.393363
C84 H88 1.098585
O91 C92 1.413364
C92 H94 1.113773
C92 H93 1.105874
C92 H95 1.113685

Solvation input

CPCM Dielectric -0.01835842Eh

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 -2304.17076586 Eh
Nuclear Repulsion 6720.41849808 Eh
Electronic Energy -9024.58926393 Eh
One Electron Energy -16590.95530104 Eh
Two Electron Energy 7566.36603711 Eh
Potential Energy -4520.82435776 Eh
Kinetic Energy 2216.65359190 Eh
Virial Ratio 2.03948166
MP2 Energy -2307.92024614 Eh
Dispersion correction -0.090341501 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.49436 -13.48718 2.00718
y -1.75066 2.41004 0.65938
z -8.27914 6.67785 -1.60129
μ [Debye] 6.73825

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2304.17076586 Eh
CPCM Dielectric -0.01835842 Eh
Nuclear Repulsion 6720.41849808 Eh
MP2 Energy -2307.92024614 Eh
Dispersion correction -0.090341501 Eh

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