GENERAL INFO

Title: /3p-sphos/3p-sphos-01-rxt/3p-sphos-01-rxt-orcasp 3p-sphos-01-rxt-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4098
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H46BO6PPd
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 O4 2.187709
Pd1 O8 2.112444
Pd1 O2 2.002756
Pd1 P28 2.217342
O2 H3 0.978641
O4 B7 1.541671
O4 H6 0.980316
O5 B7 1.440553
O5 H26 0.971401
B7 C9 1.612035
B7 O8 1.550882
O8 H27 0.985796
C9 C10 1.393158
C9 C11 1.430637
C10 C14 1.426030
C10 H21 1.102491
C11 H19 1.103244
C11 C12 1.386769
C12 C13 1.426368
C12 H20 1.102141
C13 C18 1.425685
C13 C14 1.443168
C14 C15 1.426559
C15 H24 1.101681
C15 C16 1.387546
C16 C17 1.422131
C16 H25 1.100868
C17 H22 1.100819
C17 C18 1.387695
C18 H23 1.101746
P28 C46 1.865995
P28 C63 1.846519
P28 C29 1.880275
C29 C30 1.542898
C29 H42 1.116139
C29 C43 1.547659
C30 H40 1.107422
C30 C31 1.535510
C30 H41 1.110667
C31 H32 1.110492
C31 H33 1.114597
C31 C34 1.532254
C34 H35 1.110396
C34 C37 1.531079
C34 H36 1.111883
C37 H39 1.110164
C37 H38 1.114392
C37 C43 1.534133
C43 H45 1.105448
C43 H44 1.111412
C46 C47 1.536382
C46 C60 1.538197
C46 H59 1.108767
C47 H57 1.107547
C47 H58 1.113843
C47 C48 1.537215
C48 H50 1.113534
C48 C51 1.532823
C48 H49 1.110399
C51 H52 1.110435
C51 C54 1.532758
C51 H53 1.113754
C54 H56 1.110218
C54 H55 1.112853
C54 C60 1.534776
C60 H61 1.112461
C60 H62 1.107373
C63 C72 1.421532
C63 C64 1.413943
C64 H71 1.099940
C64 C65 1.399313
C65 H66 1.100369
C65 C67 1.402962
C67 C69 1.398706
C67 H68 1.100562
C69 C72 1.412986
C69 H70 1.100035
C72 C73 1.495367
C73 C86 1.418917
C73 C74 1.416245
C74 C80 1.408271
C74 O75 1.373939
O75 C76 1.431030
C76 H77 1.110939
C76 H78 1.105603
C76 H79 1.110666
C80 H81 1.096701
C80 C82 1.402598
C82 H85 1.100714
C82 C83 1.399398
C83 C86 1.410073
C83 H84 1.096022
C86 O87 1.357650
O87 C88 1.421858
C88 H90 1.105857
C88 H89 1.111101
C88 H91 1.112415

Solvation input

CPCM Dielectric -0.01652651Eh

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 -2338.87905600 Eh
Nuclear Repulsion 6894.99978125 Eh
Electronic Energy -9233.87883725 Eh
One Electron Energy -16991.22852236 Eh
Two Electron Energy 7757.34968511 Eh
Potential Energy -4590.28539041 Eh
Kinetic Energy 2251.40633441 Eh
Virial Ratio 2.03885248
MP2 Energy -2342.62700333 Eh
Dispersion correction -0.088775620 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.65798 8.66398 2.00599
y -59.50821 59.20001 -0.30819
z 71.36701 -70.45253 0.91448
μ [Debye] 5.65815

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2338.879056 Eh
CPCM Dielectric -0.01652651 Eh
Nuclear Repulsion 6894.99978125 Eh
MP2 Energy -2342.62700333 Eh
Dispersion correction -0.088775620 Eh

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