GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee12-etrxt/3e-pcy3-6omee12-etrxt-orcasp 3e_pcy3_6omee12_etrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5692
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
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 O25 1.989837
Pd1 P27 2.221014
Pd1 O21 2.200063
Pd1 O15 2.128592
H2 C6 1.108011
H3 C5 1.108859
H4 C5 1.107820
C5 C12 1.528273
C5 H9 1.105910
C6 C11 1.535828
C6 H7 1.107951
C6 H8 1.109608
H10 C13 1.108833
C11 C13 1.526828
C11 O21 1.448849
C11 C12 1.582352
C12 O16 1.431001
C12 C20 1.538646
C13 H22 1.105181
C13 H14 1.108817
O15 H17 0.979252
O15 B19 1.564409
O16 B19 1.442111
H18 C20 1.108140
B19 C79 1.607815
B19 O21 1.531494
C20 H24 1.107334
C20 H23 1.107352
O25 H26 0.979213
P27 C36 1.865035
P27 C62 1.863395
P27 C44 1.855923
C28 H42 1.109335
C28 H43 1.112574
C28 C29 1.533409
C28 C39 1.532586
C29 H32 1.113730
C29 H31 1.110248
C29 C30 1.534335
C30 H34 1.113293
C30 H35 1.110465
C30 C33 1.537783
C33 H37 1.109401
C33 H38 1.111043
C33 C36 1.539995
C36 H76 1.113782
C36 C39 1.540678
C39 H41 1.111586
C39 H40 1.107748
C44 H78 1.113204
C44 C45 1.538049
C44 C55 1.541121
C45 H47 1.110399
C45 C46 1.536834
C45 H48 1.111839
C46 H50 1.113165
C46 H51 1.110382
C46 C49 1.534106
C49 H53 1.110293
C49 C52 1.534000
C49 H54 1.113639
C52 H56 1.113229
C52 C55 1.533837
C52 H57 1.110168
C55 H59 1.108732
C55 H58 1.107292
C60 C69 1.532643
C60 C61 1.534132
C60 H75 1.113578
C60 H74 1.110185
C61 H64 1.114089
C61 H63 1.110170
C61 C62 1.542845
C62 H77 1.114326
C62 C65 1.540729
C65 H68 1.111544
C65 C66 1.534865
C65 H67 1.109068
C66 C69 1.532774
C66 H70 1.113937
C66 H71 1.109997
C69 H73 1.113107
C69 H72 1.110103
C79 C81 1.431245
C79 C80 1.392397
C80 H91 1.102806
C80 C84 1.425917
C81 C82 1.385802
C81 H89 1.102081
C82 C83 1.429567
C82 H90 1.101968
C83 C84 1.444261
C83 C88 1.419183
C84 C85 1.422211
C85 H93 1.101661
C85 C86 1.389057
C86 H94 1.098311
C86 C87 1.426803
C87 C88 1.395485
C87 O95 1.366351
C88 H92 1.100294
O95 C96 1.412081
C96 H97 1.113900
C96 H99 1.106270
C96 H98 1.114125

Solvation input

CPCM Dielectric -0.01606464Eh

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

Total SCF energy

Value Units
Total Energy -2231.75133997 Eh
Nuclear Repulsion 6545.82849188 Eh
Electronic Energy -8777.57983185 Eh
One Electron Energy -16144.54879234 Eh
Two Electron Energy 7366.96896049 Eh
Potential Energy -4376.30414982 Eh
Kinetic Energy 2144.55280985 Eh
Virial Ratio 2.04066047
MP2 Energy -2235.40389763 Eh
Dispersion correction -0.085834377 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.12001 -13.47177 -2.35176
y 95.47139 -94.70779 0.76359
z -28.65375 28.69381 0.04006
μ [Debye] 6.28573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2231.75133997 Eh
CPCM Dielectric -0.01606464 Eh
Nuclear Repulsion 6545.82849188 Eh
MP2 Energy -2235.40389763 Eh
Dispersion correction -0.085834377 Eh

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