GENERAL INFO

Title: /3q-ruphos/3q-ruphos-09-c3/3q-ruphos-09-c3-orcasp 3q-ruphos-09-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4028
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H53O4PPd
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 O4 2.054493
Pd1 P24 2.274134
Pd1 O2 2.257891
Pd1 C7 1.972781
O2 H6 0.989820
O2 H3 1.031457
O4 H5 0.975834
C7 C8 1.393121
C7 C9 1.429702
C8 C12 1.426101
C8 H19 1.098851
C9 C10 1.389473
C9 H17 1.101515
C10 H18 1.102388
C10 C11 1.425372
C11 C16 1.425633
C11 C12 1.443794
C12 C13 1.427907
C13 C14 1.387354
C13 H22 1.101787
C14 C15 1.422173
C14 H23 1.101046
C15 C16 1.387757
C15 H20 1.100695
C16 H21 1.101877
P24 C25 1.876838
P24 C42 1.880169
P24 C59 1.862452
C25 C26 1.542127
C25 C39 1.538641
C25 H38 1.112644
C26 H37 1.113759
C26 C27 1.534845
C26 H36 1.110755
C27 H28 1.110292
C27 H29 1.113932
C27 C30 1.533205
C30 H32 1.112772
C30 H31 1.110392
C30 C33 1.533492
C33 H34 1.114433
C33 C39 1.534781
C33 H35 1.110349
C39 H40 1.109847
C39 H41 1.109329
C42 H55 1.112184
C42 C43 1.537024
C42 C56 1.537542
C43 H53 1.109256
C43 C44 1.537443
C43 H54 1.112065
C44 H45 1.110616
C44 C47 1.532677
C44 H46 1.113215
C47 H48 1.110454
C47 H49 1.113846
C47 C50 1.532165
C50 H51 1.112618
C50 H52 1.110241
C50 C56 1.534619
C56 H57 1.111344
C56 H58 1.107035
C59 C68 1.422045
C59 C60 1.415047
C60 H67 1.098435
C60 C61 1.400339
C61 C63 1.401948
C61 H62 1.100475
C63 H64 1.100529
C63 C65 1.398792
C65 C68 1.413803
C65 H66 1.100473
C68 C69 1.494102
C69 C70 1.421663
C69 C88 1.412058
C70 C82 1.411031
C70 O71 1.359195
O71 C72 1.443179
C72 C77 1.526153
C72 H81 1.114395
C72 C73 1.523643
C73 H74 1.108776
C73 H76 1.107637
C73 H75 1.107327
C77 H79 1.108347
C77 H80 1.107269
C77 H78 1.105965
C82 H83 1.096872
C82 C84 1.402776
C84 H87 1.100072
C84 C85 1.398807
C85 H86 1.097716
C85 C88 1.404381
C88 O89 1.384174
O89 C90 1.457862
C90 C96 1.524502
C90 C91 1.520862
C90 H95 1.111857
C91 H92 1.107006
C91 H94 1.107819
C91 H93 1.109289
C96 H97 1.109182
C96 H99 1.108718
C96 H98 1.107766

Solvation input

CPCM Dielectric -0.01865241Eh

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 -2319.95799210 Eh
Nuclear Repulsion 7212.93922003 Eh
Electronic Energy -9532.89721213 Eh
One Electron Energy -17593.84644759 Eh
Two Electron Energy 8060.94923546 Eh
Potential Energy -4552.25530122 Eh
Kinetic Energy 2232.29730912 Eh
Virial Ratio 2.03926927
MP2 Energy -2323.78662458 Eh
Dispersion correction -0.094387321 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -119.10811 115.96843 -3.13969
y -34.59628 34.88508 0.28880
z 75.40657 -74.52870 0.87787
μ [Debye] 8.31898

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2319.9579921 Eh
CPCM Dielectric -0.01865241 Eh
Nuclear Repulsion 7212.93922003 Eh
MP2 Energy -2323.78662458 Eh
Dispersion correction -0.094387321 Eh

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