GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne06-ec2-h2o/3e-pcy3-6cne06-ec2-h2o-orcasp 3e_pcy3_6cne06_ec2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5772
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H55BNO5PPd
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 2.177885
Pd1 O25 2.157661
Pd1 C82 1.978956
Pd1 P30 2.240982
O2 B4 1.524860
O2 H3 0.975376
B4 O20 1.468189
B4 O25 1.512791
B4 O10 1.438023
H5 C6 1.108175
C6 H7 1.108432
C6 H8 1.106839
C6 C12 1.539720
H9 C11 1.105680
O10 C12 1.432159
C11 H13 1.108235
C11 C12 1.527997
C11 H15 1.108918
C12 C18 1.584712
H14 C17 1.108737
H16 C17 1.106025
C17 C18 1.527644
C17 H22 1.108818
C18 C21 1.535636
C18 O20 1.441775
H19 C21 1.107332
C21 H23 1.107691
C21 H24 1.108136
O25 H26 1.003839
O27 H29 0.975641
O27 H28 1.005371
P30 C39 1.866767
P30 C65 1.864342
P30 C47 1.872229
C31 C42 1.538049
C31 H45 1.110168
C31 C32 1.533919
C31 H46 1.113124
C32 H34 1.109901
C32 H35 1.113629
C32 C33 1.533512
C33 H37 1.112865
C33 H38 1.109900
C33 C36 1.533981
C36 H41 1.112113
C36 H40 1.107258
C36 C39 1.540111
C39 C42 1.539579
C39 H79 1.113299
C42 H44 1.111547
C42 H43 1.108666
C47 C58 1.541283
C47 C48 1.542505
C47 H81 1.113676
C48 H51 1.113488
C48 C49 1.533908
C48 H50 1.110591
C49 H53 1.113673
C49 C52 1.532500
C49 H54 1.110054
C52 H57 1.113095
C52 C55 1.532343
C52 H56 1.110002
C55 C58 1.535212
C55 H59 1.113964
C55 H60 1.110094
C58 H61 1.109524
C58 H62 1.110710
C63 H77 1.110195
C63 C72 1.534428
C63 C64 1.537319
C63 H78 1.113032
C64 H67 1.112111
C64 H66 1.110086
C64 C65 1.537764
C65 C68 1.541570
C65 H80 1.113686
C68 H71 1.110016
C68 H70 1.110992
C68 C69 1.534771
C69 H74 1.110475
C69 H73 1.112228
C69 C72 1.534710
C72 H75 1.109937
C72 H76 1.113755
C82 C84 1.432695
C82 C83 1.396703
C83 H94 1.102337
C83 C87 1.424881
C84 C85 1.387416
C84 H92 1.100396
C85 H93 1.101812
C85 C86 1.426354
C86 C91 1.419465
C86 C87 1.443782
C87 C88 1.428093
C88 C89 1.382386
C88 H96 1.101084
C89 C90 1.433011
C89 H97 1.099189
C90 C91 1.398809
C90 C98 1.433040
C91 H95 1.100239
C98 N99 1.174911

Solvation input

CPCM Dielectric -0.01859064Eh

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 -2285.83546682 Eh
Nuclear Repulsion 6566.60289885 Eh
Electronic Energy -8852.43836568 Eh
One Electron Energy -16256.16691600 Eh
Two Electron Energy 7403.72855032 Eh
Potential Energy -4484.26673699 Eh
Kinetic Energy 2198.43127017 Eh
Virial Ratio 2.03975753
MP2 Energy -2289.57380547 Eh
Dispersion correction -0.084822247 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.18697 -22.41116 -0.22419
y -64.37203 61.12985 -3.24218
z -34.58727 33.24061 -1.34665
μ [Debye] 8.94173

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2285.83546682 Eh
CPCM Dielectric -0.01859064 Eh
Nuclear Repulsion 6566.60289885 Eh
MP2 Energy -2289.57380547 Eh
Dispersion correction -0.084822247 Eh

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