GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee13-ts-etrxt-et1/3t-tbujohnphos-6omee13-ts-etrxt-et1-orcasp 3t_tbujohnphos_6omee13_ts_etrxt_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5244
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 O17 2.108919
Pd1 O2 1.964825
Pd1 P27 2.246558
O2 H3 0.982150
H4 C8 1.105686
H5 C7 1.108062
H6 C7 1.108836
C7 H11 1.108559
C7 C14 1.540132
C8 C13 1.528429
C8 H9 1.108360
C8 H10 1.109052
H12 C15 1.107868
C13 O23 1.432828
C13 C15 1.537593
C13 C14 1.584343
C14 O18 1.432477
C14 C22 1.529847
C15 H16 1.107010
C15 H24 1.108312
O17 B21 1.584271
O17 H19 0.976894
O18 B21 1.447341
H20 C22 1.105234
B21 O23 1.475856
B21 C75 1.612845
C22 H26 1.108451
C22 H25 1.109268
P27 C28 1.940117
P27 C30 1.926361
P27 C29 1.856805
C28 C36 1.539014
C28 C35 1.543344
C28 C34 1.539643
C29 C59 1.416530
C29 C55 1.426617
C30 C31 1.540272
C30 C33 1.539040
C30 C32 1.541256
C31 H42 1.109710
C31 H40 1.106458
C31 H41 1.106213
C32 H45 1.108727
C32 H44 1.106232
C32 H43 1.110533
C33 H39 1.110819
C33 H38 1.104726
C33 H37 1.105978
C34 H54 1.108914
C34 H53 1.106899
C34 H52 1.110555
C35 H48 1.106461
C35 H47 1.110685
C35 H46 1.106645
C36 H51 1.110410
C36 H50 1.106226
C36 H49 1.106200
C55 C60 1.489195
C55 C56 1.418054
C56 H61 1.099948
C56 C57 1.396714
C57 H63 1.100445
C57 C58 1.401128
C58 C59 1.398326
C58 H64 1.100173
C59 H62 1.095526
C60 C65 1.415152
C60 C69 1.412771
C65 H72 1.101162
C65 C66 1.403226
C66 H73 1.100346
C66 C67 1.402405
C67 C68 1.402937
C67 H70 1.098774
C68 C69 1.403872
C68 H71 1.099662
C69 H74 1.096263
C75 C76 1.395998
C75 C77 1.428854
C76 C80 1.424500
C76 H87 1.102802
C77 C78 1.387461
C77 H85 1.101927
C78 C79 1.428302
C78 H86 1.102516
C79 C80 1.440181
C79 C84 1.427253
C80 C81 1.426881
C81 C82 1.382513
C81 H89 1.101204
C82 H90 1.099771
C82 C83 1.428393
C83 O91 1.364038
C83 C84 1.394994
C84 H88 1.098791
O91 C92 1.412779
C92 H94 1.113702
C92 H95 1.106000
C92 H93 1.114011

Solvation input

CPCM Dielectric -0.02075094Eh

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 -2304.11611411 Eh
Nuclear Repulsion 6795.60856102 Eh
Electronic Energy -9099.72467513 Eh
One Electron Energy -16741.23304227 Eh
Two Electron Energy 7641.50836714 Eh
Potential Energy -4520.80134286 Eh
Kinetic Energy 2216.68522876 Eh
Virial Ratio 2.03944217
MP2 Energy -2307.86133775 Eh
Dispersion correction -0.091834992 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.86570 -22.04839 -3.18269
y 17.89213 -18.67596 -0.78383
z -5.53760 3.58517 -1.95244
μ [Debye] 9.69752

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2304.11611411 Eh
CPCM Dielectric -0.02075094 Eh
Nuclear Repulsion 6795.60856102 Eh
MP2 Energy -2307.86133775 Eh
Dispersion correction -0.091834992 Eh

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