GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-43-t3-lig 9a-cbujohnphos-43-t3-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/641
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C50H56O2P2Pd
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 2.008894
Pd1 C6 2.024167
Pd1 O4 2.199944
Pd1 P23 2.391423
O2 H3 0.977682
O4 H5 1.020967
O4 H111 0.981583
C6 C8 1.434430
C6 C7 1.393656
C7 C11 1.427592
C7 H18 1.099684
C8 H16 1.104559
C8 C9 1.389504
C9 C10 1.425239
C9 H17 1.102640
C10 C15 1.425730
C10 C11 1.443370
C11 C12 1.427262
C12 H21 1.101887
C12 C13 1.387695
C13 H22 1.100925
C13 C14 1.422294
C14 C15 1.387929
C14 H19 1.100654
C15 H20 1.101792
P23 C35 1.849795
P23 C24 1.863386
P23 C46 1.862592
C24 C31 1.553745
C24 H34 1.110414
C24 C25 1.556494
C25 H27 1.107575
C25 C28 1.551510
C25 H26 1.108289
C28 C31 1.546726
C28 H29 1.109137
C28 H30 1.108813
C31 H33 1.107800
C31 H32 1.106855
C35 C36 1.552669
C35 H45 1.109359
C35 C42 1.553777
C36 C39 1.550968
C36 H37 1.109999
C36 H38 1.107939
C39 C42 1.550483
C39 H40 1.108668
C39 H41 1.108684
C42 H43 1.109582
C42 H44 1.104263
C46 C47 1.423564
C46 C65 1.414461
C47 C59 1.416284
C47 C48 1.487475
C48 C49 1.411370
C48 C57 1.413632
C49 H56 1.098851
C49 C50 1.403436
C50 C52 1.401329
C50 H51 1.099766
C52 H53 1.100271
C52 C54 1.405475
C54 H55 1.101069
C54 C57 1.401934
C57 H58 1.100984
C59 H60 1.100480
C59 C61 1.398154
C61 H64 1.100664
C61 C62 1.402337
C62 C65 1.399724
C62 H63 1.100563
C65 H66 1.098544
P67 C90 1.850972
P67 C68 1.866979
P67 C79 1.857115
C68 H78 1.109270
C68 C69 1.552584
C68 C75 1.557957
C69 H71 1.106973
C69 H70 1.108833
C69 C72 1.550679
C72 H73 1.108508
C72 C75 1.549523
C72 H74 1.108420
C75 H77 1.105302
C75 H76 1.105761
C79 H89 1.110385
C79 C86 1.559098
C79 C80 1.560944
C80 C83 1.554192
C80 H81 1.108627
C80 H82 1.108322
C83 C86 1.553276
C83 H85 1.107785
C83 H84 1.108206
C86 H87 1.105875
C86 H88 1.108181
C90 C109 1.413064
C90 C91 1.427420
C91 C103 1.413460
C91 C92 1.492061
C92 C93 1.410455
C92 C101 1.415117
C93 C94 1.403070
C93 H100 1.100620
C94 H99 1.105392
C94 C95 1.403392
C95 H96 1.101076
C95 C97 1.405297
C97 C101 1.401997
C97 H98 1.100993
C101 H102 1.101196
C103 C105 1.400093
C103 H104 1.100590
C105 H108 1.100426
C105 C106 1.400719
C106 C109 1.401446
C106 H107 1.100550
C109 H110 1.098249

Solvation input

CPCM Dielectric -0.02066049Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2892.47064618 Eh
Nuclear Repulsion 9159.68451076 Eh
Electronic Energy -12052.15515694 Eh
One Electron Energy -22261.50508209 Eh
Two Electron Energy 10209.34992515 Eh
Potential Energy -5695.73629022 Eh
Kinetic Energy 2803.26564404 Eh
Virial Ratio 2.03182182
MP2 Energy -2896.83461346 Eh
Dispersion correction -0.114115829 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 75.40385 -75.75972 -0.35587
y 36.33322 -36.05207 0.28116
z -84.61658 82.03645 -2.58013
μ [Debye] 6.65871

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2892.47064618 Eh
CPCM Dielectric -0.02066049 Eh
Nuclear Repulsion 9159.68451076 Eh
MP2 Energy -2896.83461346 Eh
Dispersion correction -0.114115829 Eh

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