GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne17-et2-h2o/3t-tbujohnphos-6cne17-et2-h2o-orcasp 3t_tbujohnphos_6cne17_et2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5310
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H49BNO5PPd
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 C78 2.002365
Pd1 O2 2.223267
Pd1 O25 1.989748
Pd1 P30 2.475103
O2 B4 1.379635
O2 H3 0.988564
B4 O10 1.370979
B4 O20 1.370271
H5 C6 1.107045
C6 H8 1.108390
C6 C12 1.531090
C6 H7 1.107586
H9 C11 1.107924
O10 C12 1.468066
C11 H13 1.105403
C11 H15 1.107109
C11 C12 1.524931
C12 C18 1.587243
H14 C17 1.105184
H16 C17 1.108093
C17 C18 1.523796
C17 H22 1.107554
C18 O20 1.466048
C18 C21 1.531087
H19 C21 1.106995
C21 H24 1.107489
C21 H23 1.107380
O25 H26 0.977412
O27 H28 0.983287
O27 H29 0.974516
P30 C55 1.938923
P30 C70 1.867315
P30 C60 1.922139
H31 C32 1.099767
C32 C35 1.405326
C32 C36 1.402908
H33 C35 1.096622
H34 C36 1.100254
C35 C37 1.413639
C36 C38 1.404844
C37 C40 1.489904
C37 C39 1.419134
C38 H41 1.100348
C38 C39 1.406257
C39 H44 1.101431
C40 C43 1.417341
C40 C70 1.426993
H42 C43 1.100335
C43 C76 1.397319
H45 C47 1.105988
H46 C47 1.110557
C47 C55 1.542419
C47 H48 1.106261
H49 C51 1.107579
H50 C51 1.108918
C51 H52 1.111177
C51 C60 1.541290
H53 C56 1.106124
H54 C56 1.111251
C55 C58 1.540908
C55 C56 1.536784
C56 H62 1.106506
H57 C58 1.106384
C58 H64 1.106913
C58 H63 1.111042
H59 C61 1.105525
C60 C65 1.542223
C60 C61 1.536471
C61 H69 1.106859
C61 H67 1.111176
C65 H72 1.110175
C65 H66 1.111080
C65 H68 1.108780
C70 C73 1.415395
H71 C73 1.095634
C73 C74 1.399541
C74 H75 1.100431
C74 C76 1.401289
C76 H77 1.100451
C78 C79 1.396436
C78 C80 1.429857
C79 C83 1.425020
C79 H90 1.101895
C80 H88 1.100833
C80 C81 1.386953
C81 C82 1.427175
C81 H89 1.102452
C82 C87 1.418721
C82 C83 1.444131
C83 C84 1.428970
C84 C85 1.383468
C84 H92 1.101896
C85 H93 1.099165
C85 C86 1.432486
C86 C94 1.432895
C86 C87 1.399726
C87 H91 1.100444
C94 N95 1.174992

Solvation input

CPCM Dielectric -0.02245810Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2358.17702333 Eh
Nuclear Repulsion 6969.27465539 Eh
Electronic Energy -9327.45167872 Eh
One Electron Energy -17158.23976958 Eh
Two Electron Energy 7830.78809085 Eh
Potential Energy -4628.71869151 Eh
Kinetic Energy 2270.54166819 Eh
Virial Ratio 2.03859667
MP2 Energy -2362.00558252 Eh
Dispersion correction -0.091869086 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.95986 24.64562 3.68576
y -68.78935 67.96762 -0.82173
z 61.18634 -58.01250 3.17384
μ [Debye] 12.53840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2358.17702333 Eh
CPCM Dielectric -0.0224581 Eh
Nuclear Repulsion 6969.27465539 Eh
MP2 Energy -2362.00558252 Eh
Dispersion correction -0.091869086 Eh

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