GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-62-t3ob-h2o/3x-tbubrettphos-62-t3ob-h2o-orcasp 3x-tbubrettphos-62-t3ob-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3454
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 O2 2.143427
Pd1 O8 2.281790
Pd1 C11 1.981753
Pd1 P31 2.293524
O2 B3 1.355419
B3 O4 1.419726
B3 O5 1.389816
O4 H28 0.974339
O5 H29 0.976319
O6 H30 0.974411
O6 H7 1.031284
O8 H10 0.994050
O8 H9 1.018865
C11 C12 1.392916
C11 C13 1.431047
C12 H23 1.099232
C12 C16 1.429684
C13 C14 1.387143
C13 H21 1.099454
C14 H22 1.102116
C14 C15 1.425064
C15 C20 1.425040
C15 C16 1.441915
C16 C17 1.426824
C17 C18 1.387561
C17 H26 1.101801
C18 H27 1.100903
C18 C19 1.421510
C19 C20 1.387758
C19 H24 1.100660
C20 H25 1.101710
P31 C88 1.938748
P31 C101 1.934465
P31 C32 1.912729
C32 C49 1.432329
C32 C33 1.441253
C33 O44 1.362598
C33 C34 1.401512
C34 C36 1.394707
C34 H35 1.096510
C36 C38 1.397706
C36 H37 1.097222
C38 O39 1.370289
C38 C49 1.431724
O39 C40 1.413041
C40 H42 1.105840
C40 H41 1.113420
C40 H43 1.113706
O44 C45 1.417957
C45 H48 1.112855
C45 H46 1.109519
C45 H47 1.104719
C49 C50 1.509965
C50 C51 1.431749
C50 C77 1.422155
C51 C62 1.404780
C51 C52 1.531822
C52 H57 1.107930
C52 C58 1.536834
C52 C53 1.541851
C53 H55 1.103771
C53 H56 1.110396
C53 H54 1.109382
C58 H61 1.106778
C58 H59 1.108350
C58 H60 1.110144
C62 H63 1.099964
C62 C64 1.405083
C64 C67 1.521195
C64 C65 1.400710
C65 H66 1.101805
C65 C77 1.408792
C67 C68 1.539338
C67 C73 1.536795
C67 H72 1.112272
C68 H71 1.108616
C68 H69 1.110052
C68 H70 1.109676
C73 H76 1.108320
C73 H74 1.109320
C73 H75 1.109739
C77 C78 1.527687
C78 C84 1.539320
C78 H83 1.107589
C78 C79 1.541485
C79 H80 1.109985
C79 H81 1.103780
C79 H82 1.109802
C84 H87 1.106068
C84 H85 1.108904
C84 H86 1.109420
C88 C93 1.538767
C88 C89 1.533531
C88 C97 1.539058
C89 H91 1.110893
C89 H92 1.106511
C89 H90 1.102172
C93 H94 1.110781
C93 H96 1.105358
C93 H95 1.102905
C97 H99 1.105952
C97 H100 1.110306
C97 H98 1.106758
C101 C102 1.533682
C101 C110 1.543130
C101 C106 1.531388
C102 H105 1.106409
C102 H104 1.098159
C102 H103 1.110723
C106 H108 1.110925
C106 H109 1.102412
C106 H107 1.106847
C110 H111 1.110474
C110 H112 1.106452
C110 H113 1.102277

Solvation input

CPCM Dielectric -0.01960881Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2613.34863227 Eh
Nuclear Repulsion 8551.01652999 Eh
Electronic Energy -11164.36516226 Eh
One Electron Energy -20668.63105376 Eh
Two Electron Energy 9504.26589150 Eh
Potential Energy -5138.11962472 Eh
Kinetic Energy 2524.77099246 Eh
Virial Ratio 2.03508344
MP2 Energy -2617.67891761 Eh
Dispersion correction -0.106501824 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -186.34602 183.79161 -2.55441
y 80.97152 -79.75372 1.21779
z 35.24035 -36.09261 -0.85225
μ [Debye] 7.51202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.34863227 Eh
CPCM Dielectric -0.01960881 Eh
Nuclear Repulsion 8551.01652999 Eh
MP2 Energy -2617.67891761 Eh
Dispersion correction -0.106501824 Eh

Report data Creative Commons License
This HTML file Creative Commons License