GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne03-ec1/3e-pcy3-6cne03-ec1-orcasp 3e_pcy3_6cne03_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5778
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H53BNO4PPd
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 C79 2.280410
Pd1 C80 2.316791
Pd1 O25 1.980620
Pd1 O15 2.133080
Pd1 P27 2.289752
H2 C6 1.108069
H3 C5 1.109204
H4 C5 1.108410
C5 H9 1.105637
C5 C12 1.529179
C6 C11 1.538194
C6 H7 1.108408
C6 H8 1.106443
H10 C13 1.109038
C11 C12 1.586627
C11 C13 1.528761
C11 O21 1.434531
C12 O16 1.435635
C12 C20 1.537888
C13 H14 1.108522
C13 H22 1.105962
O15 H17 0.977694
O15 B19 1.580479
O16 B19 1.447543
H18 C20 1.107541
B19 C79 1.643442
B19 O21 1.441553
C20 H23 1.108387
C20 H24 1.107803
O25 H26 0.981084
P27 C36 1.868857
P27 C44 1.868148
P27 C62 1.866649
C28 C39 1.536884
C28 H43 1.111715
C28 H42 1.109752
C28 C29 1.532465
C29 C30 1.532898
C29 H31 1.109847
C29 H32 1.113897
C30 C33 1.534613
C30 H34 1.111135
C30 H35 1.109958
C33 H37 1.111227
C33 C36 1.544366
C33 H38 1.111120
C36 H76 1.110165
C36 C39 1.541200
C39 H40 1.108616
C39 H41 1.109528
C44 C55 1.542921
C44 H78 1.114932
C44 C45 1.545529
C45 H48 1.109518
C45 C46 1.533659
C45 H47 1.108033
C46 H51 1.109732
C46 H50 1.113332
C46 C49 1.533429
C49 H53 1.110130
C49 H54 1.113280
C49 C52 1.533362
C52 C55 1.537093
C52 H57 1.110260
C52 H56 1.113628
C55 H59 1.110858
C55 H58 1.106031
C60 C61 1.533762
C60 H75 1.112357
C60 H74 1.110160
C60 C69 1.532742
C61 H63 1.105968
C61 C62 1.542950
C61 H64 1.111770
C62 H77 1.112866
C62 C65 1.541602
C65 H67 1.106887
C65 H68 1.110598
C65 C66 1.537813
C66 C69 1.532872
C66 H70 1.113086
C66 H71 1.110426
C69 H72 1.110245
C69 H73 1.113807
C79 C80 1.421781
C79 C81 1.443167
C80 H91 1.104121
C80 C84 1.442691
C81 C82 1.376926
C81 H89 1.100608
C82 C83 1.438263
C82 H90 1.101938
C83 C88 1.415974
C83 C84 1.437916
C84 C85 1.419212
C85 H93 1.100906
C85 C86 1.388084
C86 C87 1.426307
C86 H94 1.098985
C87 C88 1.403290
C87 C95 1.433782
C88 H92 1.100045
C95 N96 1.174433

Solvation input

CPCM Dielectric -0.01930836Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
H 1.2000
C 1.8500
O 2.2940
B 1.9200
P 2.1200
N 1.8900

Total SCF energy

Value Units
Total Energy -2209.50150514 Eh
Nuclear Repulsion 6486.85675414 Eh
Electronic Energy -8696.35825928 Eh
One Electron Energy -15991.51719049 Eh
Two Electron Energy 7295.15893121 Eh
Potential Energy -4331.86537708 Eh
Kinetic Energy 2122.36387194 Eh
Virial Ratio 2.04105688
MP2 Energy -2213.1296697 Eh
Dispersion correction -0.086651118 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -44.74721 43.38891 -1.35830
y 1.64017 -1.25519 0.38498
z -95.38566 94.93624 -0.44941
μ [Debye] 3.76595

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2209.50150514 Eh
CPCM Dielectric -0.01930836 Eh
Nuclear Repulsion 6486.85675414 Eh
MP2 Energy -2213.1296697 Eh
Dispersion correction -0.086651118 Eh

Report data Creative Commons License
This HTML file Creative Commons License