GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-66-t4ob 3o-tbubrettphos-66-t4ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/802
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C31H54BO7PPd
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 P13 2.279644
Pd1 O2 2.000892
Pd1 O8 2.157629
Pd1 O4 2.119296
O2 H3 0.979989
O4 B7 1.559099
O4 H6 0.985215
O5 B7 1.430177
O5 H11 0.972383
B7 O9 1.421467
B7 O8 1.563018
O8 H12 0.979718
O9 H10 0.971173
P13 C27 1.928412
P13 C14 1.944661
P13 C40 1.886822
C14 C15 1.537701
C14 C19 1.546767
C14 C23 1.537240
C15 H18 1.099342
C15 H17 1.110630
C15 H16 1.106401
C19 H22 1.107441
C19 H20 1.111253
C19 H21 1.104995
C23 H24 1.110818
C23 H26 1.105622
C23 H25 1.106811
C27 C36 1.541981
C27 C28 1.537503
C27 C32 1.539707
C28 H31 1.111117
C28 H30 1.106376
C28 H29 1.102989
C32 H33 1.110996
C32 H35 1.108691
C32 H34 1.104376
C36 H38 1.107715
C36 H37 1.107209
C36 H39 1.110989
C40 C41 1.429695
C40 C57 1.426940
C41 C42 1.401370
C41 O52 1.362791
C42 H43 1.097039
C42 C44 1.398256
C44 H45 1.097340
C44 C46 1.399651
C46 C57 1.428959
C46 O47 1.367449
O47 C48 1.414068
C48 H50 1.105568
C48 H51 1.113124
C48 H49 1.113631
O52 C53 1.413649
C53 H55 1.112733
C53 H54 1.112257
C53 H56 1.106373
C57 C58 1.506190
C58 C85 1.430432
C58 C59 1.422204
C59 C60 1.525612
C59 C70 1.408431
C60 C61 1.542410
C60 C66 1.535575
C60 H65 1.108444
C61 H63 1.110321
C61 H62 1.104542
C61 H64 1.109653
C66 H67 1.110447
C66 H69 1.109403
C66 H68 1.109319
C70 C72 1.403956
C70 H71 1.100985
C72 C75 1.522023
C72 C73 1.406188
C73 C85 1.408579
C73 H74 1.100234
C75 H76 1.110851
C75 C77 1.536545
C75 C81 1.539423
C77 H78 1.109464
C77 H80 1.110448
C77 H79 1.108163
C81 H82 1.109589
C81 H84 1.110102
C81 H83 1.108564
C85 C86 1.532242
C86 C88 1.541838
C86 C92 1.538123
C86 H87 1.108509
C88 H90 1.109452
C88 H89 1.104615
C88 H91 1.110066
C92 H93 1.108704
C92 H94 1.109389
C92 H95 1.106791

Solvation input

CPCM Dielectric -0.01583117Eh

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
P 2.1200
C 1.8500

Total SCF energy

Value Units
Total Energy -2228.67617594 Eh
Nuclear Repulsion 6618.74933930 Eh
Electronic Energy -8847.42551525 Eh
One Electron Energy -16293.06541865 Eh
Two Electron Energy 7445.63990340 Eh
Potential Energy -4370.41601021 Eh
Kinetic Energy 2141.73983427 Eh
Virial Ratio 2.04059146
MP2 Energy -2232.28358364 Eh
Dispersion correction -0.089040965 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.02146 7.91270 -2.10876
y 134.20516 -130.81058 3.39458
z 22.05085 -21.89913 0.15172
μ [Debye] 10.16500

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2228.67617594 Eh
CPCM Dielectric -0.01583117 Eh
Nuclear Repulsion 6618.7493393 Eh
MP2 Energy -2232.28358364 Eh
Dispersion correction -0.089040965 Eh

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