GENERAL INFO

Title: /3h-ruphos/3h-ruphos-11-c4 3h-ruphos-11-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1152
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 2.042664
Pd1 O2 1.992154
Pd1 C7 2.310625
Pd1 C8 2.248764
Pd1 P24 2.319570
O2 H3 0.991333
O4 H5 0.981342
H6 C7 1.099036
C7 C8 1.418460
C7 C9 1.435658
C8 C12 1.446826
C8 H19 1.100961
C9 C10 1.376352
C9 H17 1.098767
C10 C11 1.438957
C10 H18 1.100943
C11 C12 1.437602
C11 C16 1.421582
C12 C13 1.418042
C13 H22 1.100915
C13 C14 1.392755
C14 H23 1.100419
C14 C15 1.415907
C15 C16 1.392110
C15 H20 1.100568
C16 H21 1.101373
P24 C25 1.875998
P24 C42 1.897490
P24 C59 1.853803
C25 H38 1.112031
C25 C26 1.541156
C25 C39 1.537242
C26 H37 1.112208
C26 C27 1.534485
C26 H36 1.110614
C27 H29 1.114147
C27 H28 1.110681
C27 C30 1.533640
C30 C33 1.534398
C30 H32 1.112775
C30 H31 1.110621
C33 C39 1.534178
C33 H34 1.114919
C33 H35 1.110523
C39 H40 1.109015
C39 H41 1.108887
C42 H55 1.108332
C42 C43 1.540128
C42 C56 1.538758
C43 H53 1.107751
C43 H54 1.112381
C43 C44 1.537443
C44 H45 1.110574
C44 C47 1.531869
C44 H46 1.112757
C47 C50 1.531864
C47 H49 1.113571
C47 H48 1.110573
C50 C56 1.534378
C50 H51 1.111585
C50 H52 1.110568
C56 H58 1.106073
C56 H57 1.111207
C59 C68 1.419538
C59 C60 1.414427
C60 C61 1.399647
C60 H67 1.099680
C61 H62 1.100544
C61 C63 1.402646
C63 H64 1.100694
C63 C65 1.398862
C65 C68 1.412292
C65 H66 1.100476
C68 C69 1.494945
C69 C88 1.421531
C69 C70 1.411863
C70 C82 1.411245
C70 O71 1.368853
O71 C72 1.440754
C72 C73 1.526985
C72 C77 1.522669
C72 H81 1.115207
C73 H75 1.108915
C73 H74 1.108177
C73 H76 1.107575
C77 H80 1.108511
C77 H79 1.107439
C77 H78 1.107046
C82 C84 1.401041
C82 H83 1.097562
C84 C85 1.402177
C84 H87 1.100938
C85 H86 1.096833
C85 C88 1.412523
C88 O89 1.348189
O89 C90 1.441190
C90 C96 1.521896
C90 C91 1.527980
C90 H95 1.111594
C91 H92 1.108928
C91 H93 1.108598
C91 H94 1.107679
C96 H98 1.108065
C96 H97 1.105327
C96 H99 1.109028

Solvation input

CPCM Dielectric -0.01835795Eh

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 -2319.91932174 Eh
Nuclear Repulsion 7331.90682124 Eh
Electronic Energy -9651.82614298 Eh
One Electron Energy -17831.86867217 Eh
Two Electron Energy 8180.04252919 Eh
Potential Energy -4552.14967598 Eh
Kinetic Energy 2232.23035424 Eh
Virial Ratio 2.03928312
MP2 Energy -2323.75507207 Eh
Dispersion correction -0.095608420 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.69066 3.05355 -1.63711
y 70.11283 -69.99458 0.11826
z -110.40282 108.03938 -2.36344
μ [Debye] 7.31399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2319.91932174 Eh
CPCM Dielectric -0.01835795 Eh
Nuclear Repulsion 7331.90682124 Eh
MP2 Energy -2323.75507207 Eh
Dispersion correction -0.095608420 Eh

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