GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne01-ecrxt/3e-pcy3-6cne01-ecrxt-orcasp 3e_pcy3_6cne01_ecrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5782
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 O15 2.181431
Pd1 O25 1.983611
Pd1 O21 2.161824
Pd1 P27 2.239000
H2 C6 1.109878
H3 C5 1.108891
H4 C5 1.107608
C5 C12 1.531894
C5 H9 1.105527
C6 H8 1.106662
C6 C11 1.535027
C6 H7 1.107681
H10 C13 1.108412
C11 C12 1.586339
C11 O21 1.456971
C11 C13 1.526169
C12 O16 1.426104
C12 C20 1.538871
C13 H14 1.105586
C13 H22 1.105031
O15 H17 0.976425
O15 B19 1.532423
O16 B19 1.439990
H18 C20 1.107892
B19 C79 1.618238
B19 O21 1.554445
C20 H23 1.107068
C20 H24 1.105779
O25 H26 0.979711
P27 C36 1.876436
P27 C44 1.856677
P27 C62 1.868434
C28 C29 1.532323
C28 H43 1.112386
C28 H42 1.110074
C28 C39 1.535355
C29 C30 1.532132
C29 H31 1.109853
C29 H32 1.113461
C30 C33 1.536271
C30 H35 1.110036
C30 H34 1.113234
C33 C36 1.542973
C33 H37 1.107414
C33 H38 1.111115
C36 H76 1.114221
C36 C39 1.540913
C39 H41 1.110677
C39 H40 1.110171
C44 H78 1.112691
C44 C45 1.537964
C44 C55 1.541614
C45 H47 1.110092
C45 H48 1.112494
C45 C46 1.537187
C46 H50 1.112949
C46 H51 1.110327
C46 C49 1.534119
C49 H54 1.113927
C49 H53 1.110128
C49 C52 1.534474
C52 H57 1.110119
C52 H56 1.112520
C52 C55 1.534708
C55 H58 1.108239
C55 H59 1.110234
C60 H75 1.114139
C60 C61 1.533759
C60 H74 1.108943
C60 C69 1.531849
C61 H63 1.109984
C61 C62 1.541533
C61 H64 1.110844
C62 C65 1.539571
C62 H77 1.113999
C65 C66 1.535800
C65 H67 1.109222
C65 H68 1.110155
C66 H71 1.110113
C66 H70 1.113993
C66 C69 1.532846
C69 H73 1.111808
C69 H72 1.109790
C79 C81 1.430548
C79 C80 1.395060
C80 H91 1.101425
C80 C84 1.423658
C81 C82 1.385026
C81 H89 1.100369
C82 H90 1.101706
C82 C83 1.426635
C83 C88 1.419779
C83 C84 1.443017
C84 C85 1.427732
C85 H93 1.101101
C85 C86 1.382863
C86 H94 1.099084
C86 C87 1.432840
C87 C88 1.398748
C87 C95 1.433374
C88 H92 1.100317
C95 N96 1.174883

Solvation input

CPCM Dielectric -0.01925582Eh

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 -2209.52343859 Eh
Nuclear Repulsion 6424.94263708 Eh
Electronic Energy -8634.46607567 Eh
One Electron Energy -15867.87814391 Eh
Two Electron Energy 7233.41206824 Eh
Potential Energy -4331.88059664 Eh
Kinetic Energy 2122.35715805 Eh
Virial Ratio 2.04107051
MP2 Energy -2213.1400964 Eh
Dispersion correction -0.086231383 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -77.00002 73.36673 -3.63329
y -26.40024 24.94913 -1.45110
z 73.31196 -76.16181 -2.84986
μ [Debye] 12.30297

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2209.52343859 Eh
CPCM Dielectric -0.01925582 Eh
Nuclear Repulsion 6424.94263708 Eh
MP2 Energy -2213.1400964 Eh
Dispersion correction -0.086231383 Eh

Report data Creative Commons License
This HTML file Creative Commons License