GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-08-c3-boh3 3p-me4tbuxphos-08-c3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/787
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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 C17 1.993059
Pd1 O7 2.183938
Pd1 O9 2.184411
Pd1 P31 2.318256
O2 B4 1.476653
O2 H3 0.973230
B4 O6 1.484441
B4 O7 1.539059
B4 O5 1.442694
O5 H29 0.972689
O6 H30 0.973519
O7 H8 0.979625
O9 H11 1.008820
O9 H10 1.010267
H12 C14 1.101080
H13 C15 1.102055
C14 C17 1.434454
C14 C15 1.387170
C15 C18 1.425280
H16 C19 1.101675
C17 C20 1.388218
C18 C21 1.441184
C18 C19 1.424899
C19 C22 1.387884
C20 C21 1.427955
C20 H24 1.097638
C21 C25 1.426453
C22 H23 1.100660
C22 C26 1.421499
C25 H27 1.101965
C25 C26 1.387551
C26 H28 1.100903
P31 C45 1.941495
P31 C32 1.973959
P31 C58 1.911953
C32 C41 1.545605
C32 C37 1.543474
C32 C33 1.539318
C33 H35 1.106670
C33 H36 1.106115
C33 H34 1.111275
C37 H39 1.103736
C37 H40 1.110281
C37 H38 1.105615
C41 H43 1.107239
C41 H44 1.111414
C41 H42 1.106703
C45 C50 1.539157
C45 C54 1.539329
C45 C46 1.537344
C46 H49 1.103543
C46 H47 1.104489
C46 H48 1.110662
C50 H51 1.101375
C50 H52 1.107806
C50 H53 1.110492
C54 H56 1.106505
C54 H57 1.101511
C54 H55 1.110300
C58 C113 1.427205
C58 C59 1.438242
C59 C98 1.425604
C59 C60 1.509955
C60 C87 1.428246
C60 C61 1.433137
C61 C62 1.411387
C61 C77 1.534785
C62 H76 1.100873
C62 C63 1.401691
C63 C64 1.522771
C63 C74 1.405224
C64 H69 1.112849
C64 C65 1.540147
C64 C70 1.537424
C65 H68 1.110064
C65 H66 1.109496
C65 H67 1.108425
C70 H71 1.108799
C70 H72 1.109688
C70 H73 1.107722
C74 C87 1.406081
C74 H75 1.097352
C77 C82 1.538652
C77 C78 1.540702
C77 H86 1.107906
C78 H80 1.109459
C78 H79 1.105178
C78 H81 1.110052
C82 H85 1.108998
C82 H84 1.110069
C82 H83 1.108655
C87 C88 1.531891
C88 H93 1.112510
C88 C94 1.535097
C88 C89 1.539061
C89 H91 1.109463
C89 H92 1.109346
C89 H90 1.104420
C94 H96 1.107237
C94 H95 1.109636
C94 H97 1.107354
C98 C103 1.419453
C98 C99 1.515081
C99 H102 1.108556
C99 H100 1.110126
C99 H101 1.101343
C103 C108 1.409815
C103 C104 1.508923
C104 H106 1.106999
C104 H107 1.104203
C104 H105 1.112307
C108 C109 1.510971
C108 C113 1.421172
C109 H112 1.102867
C109 H110 1.109793
C109 H111 1.110798
C113 C114 1.503055
C114 H117 1.092208
C114 H115 1.106268
C114 H116 1.112012

Solvation input

CPCM Dielectric -0.01887313Eh

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 -2541.57637506 Eh
Nuclear Repulsion 8777.45218331 Eh
Electronic Energy -11319.02855837 Eh
One Electron Energy -21018.29134652 Eh
Two Electron Energy 9699.26278816 Eh
Potential Energy -4994.67829115 Eh
Kinetic Energy 2453.10191609 Eh
Virial Ratio 2.03606636
MP2 Energy -2545.8760534 Eh
Dispersion correction -0.115742578 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -96.31481 94.49225 -1.82257
y 63.50713 -60.32433 3.18280
z 56.36287 -55.73113 0.63174
μ [Debye] 9.45981

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.57637506 Eh
CPCM Dielectric -0.01887313 Eh
Nuclear Repulsion 8777.45218331 Eh
MP2 Energy -2545.8760534 Eh
Dispersion correction -0.115742578 Eh

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