GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee14-et1/3m-cyjohnphos-6omee14-et1-orcasp 3m_cyjohnphos_6omee14_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5390
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H54BO5PPd
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 1.990470
Pd1 P27 2.297154
Pd1 C84 2.359969
Pd1 C83 2.318174
Pd1 O17 2.094544
O2 H3 0.979046
H4 C8 1.106737
H5 C7 1.109203
H6 C7 1.108547
C7 C14 1.528731
C7 H11 1.106005
C8 H10 1.108487
C8 H9 1.107664
C8 C13 1.539446
H12 C15 1.109222
C13 C15 1.528988
C13 O23 1.433978
C13 C14 1.583025
C14 C22 1.538485
C14 O18 1.432453
C15 H24 1.105644
C15 H16 1.108831
O17 H19 0.981881
O17 B21 1.571134
O18 B21 1.454806
H20 C22 1.108526
B21 C83 1.636977
B21 O23 1.447697
C22 H25 1.107848
C22 H26 1.107724
P27 C58 1.871076
P27 C34 1.853362
P27 C75 1.882098
H28 C29 1.100293
C29 C32 1.402828
C29 C31 1.399227
H30 C31 1.101102
C31 C34 1.414150
C32 H33 1.100452
C32 C35 1.398348
C34 C36 1.422512
C35 C36 1.415585
C35 H37 1.100453
C36 C38 1.488646
C38 C39 1.412445
C38 C45 1.414019
C39 H40 1.097432
C39 C41 1.404245
C41 H48 1.100064
C41 C46 1.402782
H42 C44 1.099994
H43 C45 1.101104
C44 C45 1.404444
C44 C46 1.405037
C46 H47 1.100538
H49 C52 1.110330
H50 C53 1.110626
H51 C53 1.110935
C52 H54 1.114090
C52 C53 1.534173
C52 C55 1.532611
C53 C58 1.541317
C55 H56 1.112412
C55 H57 1.110448
C55 C60 1.532397
C58 H59 1.115777
C58 C61 1.539760
C60 H64 1.110281
C60 H63 1.114399
C60 C61 1.535751
C61 H65 1.108646
C61 H62 1.110827
H66 C69 1.110261
H67 C70 1.106876
H68 C70 1.109924
C69 C70 1.533797
C69 H71 1.114440
C69 C72 1.531807
C70 C75 1.544712
C72 H74 1.110409
C72 H73 1.111783
C72 C77 1.532905
C75 H76 1.116168
C75 C78 1.541462
C77 C78 1.535563
C77 H80 1.114511
C77 H81 1.110849
C78 H82 1.108062
C78 H79 1.109207
C83 C85 1.442630
C83 C84 1.417831
C84 C88 1.441185
C84 H95 1.102445
C85 C86 1.377886
C85 H93 1.101013
C86 C87 1.439021
C86 H94 1.101826
C87 C92 1.415305
C87 C88 1.440993
C88 C89 1.416708
C89 H97 1.100856
C89 C90 1.391987
C90 C91 1.423142
C90 H98 1.097985
C91 O99 1.361780
C91 C92 1.399228
C92 H96 1.099912
O99 C100 1.414318
C100 H101 1.105864
C100 H102 1.113413
C100 H103 1.113439

Solvation input

CPCM Dielectric -0.01731373Eh

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 -2458.51164361 Eh
Nuclear Repulsion 7795.18698378 Eh
Electronic Energy -10253.69862739 Eh
One Electron Energy -18946.34469138 Eh
Two Electron Energy 8692.64606399 Eh
Potential Energy -4828.86598849 Eh
Kinetic Energy 2370.35434488 Eh
Virial Ratio 2.03719161
MP2 Energy -2462.54855859 Eh
Dispersion correction -0.097630108 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.16186 12.46252 1.30066
y 36.30656 -35.82731 0.47924
z 29.49827 -30.88274 -1.38447
μ [Debye] 4.97969

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2458.51164361 Eh
CPCM Dielectric -0.01731373 Eh
Nuclear Repulsion 7795.18698378 Eh
MP2 Energy -2462.54855859 Eh
Dispersion correction -0.097630108 Eh

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