GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee14-et1/3t-tbujohnphos-6omee14-et1-orcasp 3t_tbujohnphos_6omee14_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5242
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 O2 1.993602
Pd1 P27 2.358861
Pd1 C75 2.317656
Pd1 O17 2.092089
O2 H3 0.979284
H4 C8 1.107938
H5 C7 1.108487
H6 C7 1.105898
C7 C14 1.528608
C7 H11 1.109219
C8 C13 1.539324
C8 H9 1.108457
C8 H10 1.106552
H12 C15 1.105628
C13 O23 1.433411
C13 C15 1.528721
C13 C14 1.583842
C14 O18 1.433763
C14 C22 1.538317
C15 H24 1.108609
C15 H16 1.109201
O17 B21 1.577204
O17 H19 0.981933
O18 B21 1.451917
H20 C22 1.108545
B21 O23 1.444353
B21 C75 1.632104
C22 H26 1.107761
C22 H25 1.107833
P27 C29 1.853231
P27 C28 1.936728
P27 C30 1.930051
C28 C34 1.538738
C28 C36 1.545008
C28 C35 1.542079
C29 C55 1.424541
C29 C59 1.414103
C30 C31 1.538417
C30 C33 1.539120
C30 C32 1.539214
C31 H40 1.111160
C31 H41 1.107826
C31 H42 1.108413
C32 H43 1.110758
C32 H45 1.107926
C32 H44 1.102883
C33 H39 1.110814
C33 H38 1.102172
C33 H37 1.107427
C34 H54 1.110724
C34 H53 1.106527
C34 H52 1.106381
C35 H48 1.106902
C35 H47 1.106182
C35 H46 1.111253
C36 H49 1.107291
C36 H50 1.110823
C36 H51 1.105203
C55 C60 1.496080
C55 C56 1.413241
C56 H61 1.100523
C56 C57 1.399596
C57 H63 1.100484
C57 C58 1.401234
C58 C59 1.400273
C58 H64 1.100335
C59 H62 1.097213
C60 C65 1.414201
C60 C69 1.409367
C65 H72 1.099194
C65 C66 1.404935
C66 H73 1.099807
C66 C67 1.404013
C67 H70 1.100428
C67 C68 1.405307
C68 H71 1.100646
C68 C69 1.405317
C69 H74 1.099674
C75 C77 1.442612
C75 C76 1.417644
C76 C80 1.441865
C76 H87 1.101634
C77 C78 1.377353
C77 H85 1.100888
C78 H86 1.101745
C78 C79 1.439448
C79 C80 1.441960
C79 C84 1.414750
C80 C81 1.416658
C81 C82 1.392407
C81 H89 1.100954
C82 H90 1.097914
C82 C83 1.422508
C83 C84 1.399693
C83 O91 1.361270
C84 H88 1.099913
O91 C92 1.414641
C92 H95 1.113321
C92 H93 1.113362
C92 H94 1.105822

Solvation input

CPCM Dielectric -0.01740906Eh

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 -2304.12379595 Eh
Nuclear Repulsion 6889.03407092 Eh
Electronic Energy -9193.15786687 Eh
One Electron Energy -16928.65271604 Eh
Two Electron Energy 7735.49484917 Eh
Potential Energy -4520.76240073 Eh
Kinetic Energy 2216.63860478 Eh
Virial Ratio 2.03946750
MP2 Energy -2307.87484216 Eh
Dispersion correction -0.091896180 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.96491 18.74432 1.77941
y 35.62880 -35.71699 -0.08819
z 22.20025 -22.73519 -0.53494
μ [Debye] 4.72818

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2304.12379595 Eh
CPCM Dielectric -0.01740906 Eh
Nuclear Repulsion 6889.03407092 Eh
MP2 Energy -2307.87484216 Eh
Dispersion correction -0.091896180 Eh

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