GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-42-p1/9a-cbujohnphos-42-p1-orcasp 9a-cbujohnphos-42-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3182
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C50H54OP2Pd
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 C4 2.030020
Pd1 O2 2.041399
Pd1 P65 2.283064
Pd1 P21 2.444886
O2 H3 0.976924
C4 C5 1.390777
C4 C6 1.432047
C5 C9 1.427887
C5 H16 1.099859
C6 H14 1.102003
C6 C7 1.388681
C7 C8 1.425774
C7 H15 1.102277
C8 C13 1.425425
C8 C9 1.442304
C9 C10 1.426771
C10 H19 1.101970
C10 C11 1.387546
C11 H20 1.100966
C11 C12 1.421932
C12 H17 1.100721
C12 C13 1.387815
C13 H18 1.101761
P21 C22 1.862598
P21 C33 1.877791
P21 C44 1.872258
C22 H32 1.105096
C22 C23 1.553854
C22 C29 1.551225
C23 H25 1.104933
C23 H24 1.102046
C23 C26 1.551399
C26 H28 1.109170
C26 H27 1.108742
C26 C29 1.550670
C29 H31 1.108022
C29 H30 1.109642
C33 C34 1.559377
C33 H43 1.109943
C33 C40 1.558023
C34 C37 1.547056
C34 H36 1.107985
C34 H35 1.111329
C37 H38 1.108866
C37 C40 1.545925
C37 H39 1.109137
C40 H41 1.110907
C40 H42 1.109989
C44 C45 1.428729
C44 C63 1.414779
C45 C46 1.488516
C45 C57 1.414675
C46 C55 1.412786
C46 C47 1.408277
C47 C48 1.400981
C47 H54 1.096592
C48 C50 1.403929
C48 H49 1.100459
C50 H51 1.100579
C50 C52 1.404312
C52 C55 1.402493
C52 H53 1.100736
C55 H56 1.100908
C57 H58 1.100417
C57 C59 1.398543
C59 H62 1.100518
C59 C60 1.400673
C60 H61 1.100617
C60 C63 1.400732
C63 H64 1.096811
P65 C66 1.863130
P65 C77 1.866144
P65 C88 1.856764
C66 C67 1.558526
C66 C73 1.558368
C66 H76 1.103790
C67 C70 1.551630
C67 H69 1.108362
C67 H68 1.109134
C70 H72 1.107744
C70 C73 1.550429
C70 H71 1.109042
C73 H75 1.106672
C73 H74 1.104272
C77 H87 1.109797
C77 C84 1.560541
C77 C78 1.553447
C78 H80 1.108052
C78 H79 1.104516
C78 C81 1.545985
C81 H83 1.108414
C81 C84 1.547062
C81 H82 1.108417
C84 H86 1.106943
C84 H85 1.107578
C88 C89 1.427190
C88 C107 1.411254
C89 C90 1.492253
C89 C101 1.412500
C90 C99 1.413135
C90 C91 1.413010
C91 C92 1.403034
C91 H98 1.102928
C92 C93 1.403924
C92 H97 1.100534
C93 C95 1.404654
C93 H94 1.100645
C95 C99 1.402337
C95 H96 1.100713
C99 H100 1.100919
C101 H102 1.100457
C101 C103 1.399933
C103 C104 1.400061
C103 H106 1.100281
C104 H105 1.099848
C104 C107 1.401434
C107 H108 1.096395

Solvation input

CPCM Dielectric -0.02032681Eh

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 -2816.23428346 Eh
Nuclear Repulsion 9007.92190217 Eh
Electronic Energy -11824.15618563 Eh
One Electron Energy -21851.92812833 Eh
Two Electron Energy 10027.77194269 Eh
Potential Energy -5543.42361272 Eh
Kinetic Energy 2727.18932926 Eh
Virial Ratio 2.03265081
MP2 Energy -2820.49472411 Eh
Dispersion correction -0.117546965 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.68203 20.33485 -1.34718
y 62.69624 -60.32328 2.37297
z -11.94257 10.47885 -1.46372
μ [Debye] 7.87068

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2816.23428346 Eh
CPCM Dielectric -0.02032681 Eh
Nuclear Repulsion 9007.92190217 Eh
MP2 Energy -2820.49472411 Eh
Dispersion correction -0.117546965 Eh

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