GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee18-ts-et2-et3/3t-tbujohnphos-6omee18-ts-et2-et3-orcasp 3t_tbujohnphos_6omee18_ts_et2_et3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5234
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H52BO6PPd
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 2.021878
Pd1 P46 2.470675
Pd1 C30 2.000123
O2 H3 0.978703
O4 H6 0.987492
O4 H5 0.981967
O7 H8 0.995252
O7 B9 1.366645
B9 O25 1.371865
B9 O15 1.396848
H10 C11 1.108459
C11 C17 1.523527
C11 H13 1.108358
C11 H12 1.104272
H14 C16 1.107843
O15 C17 1.460008
C16 C17 1.532677
C16 H20 1.107326
C16 H18 1.107681
C17 C23 1.585901
H19 C22 1.107202
H21 C22 1.107186
C22 C23 1.530126
C22 H27 1.105428
C23 O25 1.456524
C23 C26 1.525433
H24 C26 1.107469
C26 H28 1.108465
C26 H29 1.105415
C30 C32 1.432561
C30 C31 1.391026
C31 C35 1.428199
C31 H42 1.101000
C32 C33 1.387843
C32 H40 1.101255
C33 H41 1.101724
C33 C34 1.428070
C34 C35 1.443904
C34 C39 1.418785
C35 C36 1.423015
C36 H44 1.101760
C36 C37 1.388631
C37 H45 1.098189
C37 C38 1.426995
C38 C39 1.395474
C38 O94 1.364914
C39 H43 1.100045
P46 C60 1.938553
P46 C47 1.933022
P46 C73 1.863935
C47 C48 1.537363
C47 C56 1.539463
C47 C52 1.538785
C48 H51 1.106806
C48 H49 1.111414
C48 H50 1.104463
C52 H53 1.106705
C52 H55 1.105960
C52 H54 1.111165
C56 H58 1.106619
C56 H59 1.111259
C56 H57 1.105846
C60 C61 1.546187
C60 C65 1.539107
C60 C69 1.541745
C61 H64 1.106249
C61 H63 1.111000
C61 H62 1.109346
C65 H66 1.106465
C65 H68 1.106319
C65 H67 1.111107
C69 H71 1.106373
C69 H70 1.109972
C69 H72 1.111471
C73 C74 1.414036
C73 C82 1.426121
C74 C76 1.399619
C74 H75 1.095523
C76 C78 1.400622
C76 H77 1.100457
C78 C79 1.398308
C78 H81 1.100530
C79 H80 1.100558
C79 C82 1.415873
C82 C83 1.495409
C83 C92 1.412952
C83 C84 1.412108
C84 H85 1.103254
C84 C86 1.407415
C86 C88 1.405441
C86 H87 1.100218
C88 C90 1.405820
C88 H89 1.101023
C90 H91 1.100367
C90 C92 1.402485
C92 H93 1.100893
O94 C95 1.412809
C95 H97 1.113734
C95 H96 1.106097
C95 H98 1.113957

Solvation input

CPCM Dielectric -0.01876989Eh

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 -2380.37694052 Eh
Nuclear Repulsion 6970.94804095 Eh
Electronic Energy -9351.32498147 Eh
One Electron Energy -17196.67056890 Eh
Two Electron Energy 7845.34558743 Eh
Potential Energy -4673.20304561 Eh
Kinetic Energy 2292.82610509 Eh
Virial Ratio 2.03818468
MP2 Energy -2384.24357334 Eh
Dispersion correction -0.091115362 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -59.83330 59.12972 -0.70358
y -16.46908 16.23274 -0.23634
z 44.41578 -42.14728 2.26850
μ [Debye] 6.06685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.37694052 Eh
CPCM Dielectric -0.01876989 Eh
Nuclear Repulsion 6970.94804095 Eh
MP2 Energy -2384.24357334 Eh
Dispersion correction -0.091115362 Eh

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